ContaminantDB: Urapidil

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:31:52 UTC

Update Date

2016-11-09 01:15:24 UTC

Accession Number

CHEM016440

Identification

Common Name

Urapidil

Class

Small Molecule

Description

Urapidil has been investigated for the treatment of Hypertension During Pre-Eclampsia.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ebrantil	Kegg
Urapidil, 5-(14)C-labeled	MeSH
Urapidil, 2,3-(14)C2-labeled	MeSH
6-(3-(4-(O-Methoxyphenyl)-1-piperazinyl)propylamino)-1,3-dimethyluracil	MeSH
Urapidil	MeSH
Urapidil monohydrochloride	MeSH

Chemical Formula

C₂₀H₂₉N₅O₃

Average Molecular Mass

387.484 g/mol

Monoisotopic Mass

387.227 g/mol

CAS Registry Number

34661-75-1

IUPAC Name

6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

urapidil

SMILES

COC1=CC=CC=C1N1CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC1

InChI Identifier

InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3

InChI Key

ICMGLRUYEQNHPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aminophenyl ether
Methoxyaniline
Tertiary aliphatic/aromatic amine
Phenoxy compound
Anisole
Dialkylarylamine
Aniline or substituted anilines
Phenol ether
Methoxybenzene
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Pyrimidone
Aminopyrimidine
N-alkylpiperazine
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Hydropyrimidine
Vinylogous amide
Heteroaromatic compound
Lactam
Urea
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.18	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	8.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.37 m³·mol⁻¹	ChemAxon
Polarizability	43.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0537-2922000000-4795640eb4734e76de62	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0006-0900000000-2ccc838e7c2c252cb8ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0439000000-1f066af9035f53bb2d89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-0900000000-2ccc838e7c2c252cb8ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-053e-0792000000-f9e12b65f7e0c6fd878b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-000i-0019000000-97aa19c44df2ca9cfa62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0119000000-1bd2cf540365794ca852	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-2698000000-cd4a279b5747204de85c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-6950000000-da98d459b3a937c27d0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4109000000-118d6a9f6a89461f2965	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pdr-7409000000-5feb40cab4b03fa6d39a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zmj-8901000000-08b9297d1da7691108eb	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB12661

HMDB ID

HMDB0259712

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Urapidil

Chemspider ID

5437

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Urapidil (CHEM016440)

Structure for CHEM016440: Urapidil