3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one

C27H25F2N5O4 — CID 122474011

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474011) has the molecular formula C27H25F2N5O4 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 122474011
• Molecular Formula: C27H25F2N5O4
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.19
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cn(C)nc4C)cc32)cc1
• InChI: InChI=1S/C27H25F2N5O4/c1-15-19(14-32(2)31-15)20-10-21-16(12-30-20)13-33(26-24(28)22(37-4)11-23(38-5)25(26)29)27(35)34(21)17-6-8-18(36-3)9-7-17/h6-12,14H,13H2,1-5H3
• InChIKey: ZGWJWXPKQRJVFE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 81.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474011) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(-c4cn(C)nc4C)cc32)cc1.

What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is ZGWJWXPKQRJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O4/c1-15-19(14-32(2)31-15)20-10-21-16(12-30-20)13-33(26-24(28)22(37-4)11-23(38-5)25(26)29)27(35)34(21)17-6-8-18(36-3)9-7-17/h6-12,14H,13H2,1-5H3.

What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?

3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 521.52 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).