5-chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine

• ChemBase ID: 154119
• Molecular Formular: C18H20Cl4N4
• Molecular Mass: 434.1902
• Monoisotopic Mass: 432.04420738
• SMILES: CCCN(CC1CC1)c1c(c(nc(n1)C)Nc1c(cc(cc1Cl)Cl)Cl)Cl
• Canonical SMILES: CCCN(c1nc(C)nc(c1Cl)Nc1c(Cl)cc(cc1Cl)Cl)CC1CC1
• InChI: InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
• InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 5-chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine
• Synonyms: 5-Chloro-4-(N-(cyclopropyl)methyl-N-propylamino)-2-methyl-6-(2,4,6-trichlorophenyl)aminopyridine; NBI 27914

Database IDs

• CAS Number: 184241-44-9
• MDL Number: MFCD05662281
• PubChem SID: 162248258; 24278425
• PubChem CID: 176157

CALCULATED PROPERTIES

• Acid pKa: 11.748364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4300337
• LogD (pH = 7.4): 7.138357
• Log P: 7.1625066
• Molar Refractivity: 111.3223 cm^3
• Polarizability: 41.941147 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL at 60 °C; H2O: insoluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CRHR1(1394)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H20Cl4N4

DETAILS

Sigma Aldrich - N3911

Biochem/physiol Actions
NBI 27914 is a CRF1 corticotropin-releasing factor receptor antagonist.