2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one

C29H28FN3O5S — CID 138697506

About 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one

2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one (PubChem CID 138697506) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one
• PubChem CID: 138697506
• Molecular Formula: C29H28FN3O5S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one
• SMILES: COCC(c1ccccc1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c1=O
• InChI: InChI=1S/C29H28FN3O5S/c1-18-23(14-15-31-27(18)30)20-10-12-22(13-11-20)39(36,37)26-28(34)32-25(16-19-8-9-19)33(29(26)35)24(17-38-2)21-6-4-3-5-7-21/h3-7,10-15,19,24,34H,8-9,16-17H2,1-2H3
• InChIKey: UASPSCHUZIORDY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one?

The IUPAC name of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one (CID 138697506) is 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one.

What is the SMILES notation for 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one?

The canonical SMILES for 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one is COCC(c1ccccc1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c1=O.

What is the InChIKey of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one?

The InChIKey is UASPSCHUZIORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-18-23(14-15-31-27(18)30)20-10-12-22(13-11-20)39(36,37)26-28(34)32-25(16-19-8-9-19)33(29(26)35)24(17-38-2)21-6-4-3-5-7-21/h3-7,10-15,19,24,34H,8-9,16-17H2,1-2H3.

What are the key properties of 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one?

2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one has a molecular weight of 549.62 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 138697506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).