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

C30H35F3N8O4 — CID 174189498

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

2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 174189498) has the molecular formula C30H35F3N8O4 and a molecular weight of 628.66 g/mol. Its IUPAC name is 2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide
• PubChem CID: 174189498
• Molecular Formula: C30H35F3N8O4
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.27
• IUPAC Name: 2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide
• SMILES: CCOC(CCCc1ncc(-c2ncc(C(N)=O)c(NCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2)c(OC)n1)OCC
• InChI: InChI=1S/C30H35F3N8O4/c1-5-44-24(45-6-2)9-7-8-23-35-16-21(29(39-23)43-4)27-37-15-20(25(34)42)26(40-27)36-14-18-10-12-19(13-11-18)28-38-22(17-41(28)3)30(31,32)33/h10-13,15-17,24H,5-9,14H2,1-4H3,(H2,34,42)(H,36,37,40)
• InChIKey: ZVTWCHMXEOYPQU-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 152.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide (CID 174189498) is 2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide is CCOC(CCCc1ncc(-c2ncc(C(N)=O)c(NCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2)c(OC)n1)OCC.

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

The InChIKey is ZVTWCHMXEOYPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O4/c1-5-44-24(45-6-2)9-7-8-23-35-16-21(29(39-23)43-4)27-37-15-20(25(34)42)26(40-27)36-14-18-10-12-19(13-11-18)28-38-22(17-41(28)3)30(31,32)33/h10-13,15-17,24H,5-9,14H2,1-4H3,(H2,34,42)(H,36,37,40).

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

2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 628.66 g/mol, XLogP of 4.79, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 174189498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).