2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one

C27H23F5N8O2 — CID 165400910

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one (PubChem CID 165400910) has the molecular formula C27H23F5N8O2 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
• PubChem CID: 165400910
• Molecular Formula: C27H23F5N8O2
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c1)CC(=O)N2C
• InChI: InChI=1S/C27H23F5N8O2/c1-38-10-18(27(30,31)32)36-25(38)20-15(28)6-13(7-16(20)29)9-40-11-19(41)39(2)17-8-33-23(37-24(17)40)21-22(14-4-5-14)34-12-35-26(21)42-3/h6-8,10,12,14H,4-5,9,11H2,1-3H3
• InChIKey: ZCCJTFGBWALTRM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 102.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one (CID 165400910) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1cc(F)c(-c3nc(C(F)(F)F)cn3C)c(F)c1)CC(=O)N2C.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?

The InChIKey is ZCCJTFGBWALTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N8O2/c1-38-10-18(27(30,31)32)36-25(38)20-15(28)6-13(7-16(20)29)9-40-11-19(41)39(2)17-8-33-23(37-24(17)40)21-22(14-4-5-14)34-12-35-26(21)42-3/h6-8,10,12,14H,4-5,9,11H2,1-3H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one has a molecular weight of 586.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[3,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 165400910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).