2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide

C33H39F3N8O4 — CID 165400996

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 165400996) has the molecular formula C33H39F3N8O4 and a molecular weight of 668.72 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide
• PubChem CID: 165400996
• Molecular Formula: C33H39F3N8O4
• Molecular Weight: 668.72 g/mol
• Exact Mass: 668.30
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide
• SMILES: CCOC(CCCNC(=O)c1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)OCC
• InChI: InChI=1S/C33H39F3N8O4/c1-5-47-25(48-6-2)8-7-15-37-31(45)23-17-39-29(26-27(21-13-14-21)40-19-41-32(26)46-4)43-28(23)38-16-20-9-11-22(12-10-20)30-42-24(18-44(30)3)33(34,35)36/h9-12,17-19,21,25H,5-8,13-16H2,1-4H3,(H,37,45)(H,38,39,43)
• InChIKey: BMDHKAHGGYYITL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.72
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide (CID 165400996) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide is CCOC(CCCNC(=O)c1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)OCC.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide?

The InChIKey is BMDHKAHGGYYITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O4/c1-5-47-25(48-6-2)8-7-15-37-31(45)23-17-39-29(26-27(21-13-14-21)40-19-41-32(26)46-4)43-28(23)38-16-20-9-11-22(12-10-20)30-42-24(18-44(30)3)33(34,35)36/h9-12,17-19,21,25H,5-8,13-16H2,1-4H3,(H,37,45)(H,38,39,43).

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 668.72 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-(4,4-diethoxybutyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165400996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).