8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

C23H20ClF3N6O2 — CID 172612101

About 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 172612101) has the molecular formula C23H20ClF3N6O2 and a molecular weight of 504.90 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 172612101
• Molecular Formula: C23H20ClF3N6O2
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.13
• IUPAC Name: 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
• SMILES: Cn1cc(C2C[C@H](c3nc(-c4ccc(Cl)cc4)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)cn1
• InChI: InChI=1S/C23H20ClF3N6O2/c1-32-11-14(10-28-32)16-9-13(7-8-35-16)20-29-17(12-3-5-15(24)6-4-12)18-19(30-20)21(34)33(2)22(31-18)23(25,26)27/h3-6,10-11,13,16H,7-9H2,1-2H3/t13-,16?/m1/s1
• InChIKey: FZVZITZOZOZGFH-JBZHPUCOSA-N
• XLogP: 4.43
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?

The IUPAC name of 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (CID 172612101) is 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?

The canonical SMILES for 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is Cn1cc(C2C[C@H](c3nc(-c4ccc(Cl)cc4)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)cn1.

What is the InChIKey of 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?

The InChIKey is FZVZITZOZOZGFH-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2/c1-32-11-14(10-28-32)16-9-13(7-8-35-16)20-29-17(12-3-5-15(24)6-4-12)18-19(30-20)21(34)33(2)22(31-18)23(25,26)27/h3-6,10-11,13,16H,7-9H2,1-2H3/t13-,16?/m1/s1.

What are the key properties of 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?

8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 504.90 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).