6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride

• ChemBase ID: 155314
• Molecular Formular: C21H32ClN5O3
• Molecular Mass: 437.96348
• Monoisotopic Mass: 437.21936759
• SMILES: Cc1c(n(c(=O)n(c1=O)C)C)NCCCN1CCN(CC1)c1ccccc1OC.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCNc1c(C)c(=O)n(c(=O)n1C)C.Cl
• InChI: InChI=1S/C21H31N5O3.ClH/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4;/h5-6,8-9,22H,7,10-15H2,1-4H3;1H
• InChIKey: WAZDYFHTLYHMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3,5-trimethylpyrimidine-2,4-dione hydrochloride
• Synonyms: 5-Methyl-6[[3-[4-(2-methoxyphenyl)-1-piperazinyl]-propyl]-amino]-1,3-dimethyluracil; 5-Methylurapidil

Database IDs

• CAS Number: 34661-85-3
• MDL Number: MFCD00078602
• PubChem SID: 24277800; 162249452
• PubChem CID: 16220063

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9884583
• LogD (pH = 7.4): 0.78803056
• Log P: 1.5781654
• Molar Refractivity: 123.7267 cm^3
• Polarizability: 43.161823 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble3.8 mg/mL; H2O: soluble0.4 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146)

Product Information

• Empirical Formula (Hill Notation): C21H31N5O3

DETAILS

Sigma Aldrich - U101

Biochem/physiol Actions
Selective α1A-adrenoceptor antagonist; antihypertensive.