1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one

C24H20F2N4O2 — CID 134290734

About 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one (PubChem CID 134290734) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
• PubChem CID: 134290734
• Molecular Formula: C24H20F2N4O2
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.16
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
• SMILES: COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(-c3cccnc3)ccc2C)nc1=O
• InChI: InChI=1S/C24H20F2N4O2/c1-15-5-7-17(18-4-3-9-27-12-18)11-21(15)28-24-29-23(31)22(32-2)14-30(24)13-16-6-8-19(25)20(26)10-16/h3-12,14H,13H2,1-2H3,(H,28,29,31)
• InChIKey: NFCVLAGXTZTULU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one (CID 134290734) is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(-c3cccnc3)ccc2C)nc1=O.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?

The InChIKey is NFCVLAGXTZTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-15-5-7-17(18-4-3-9-27-12-18)11-21(15)28-24-29-23(31)22(32-2)14-30(24)13-16-6-8-19(25)20(26)10-16/h3-12,14H,13H2,1-2H3,(H,28,29,31).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one has a molecular weight of 434.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).