2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one

C28H28ClN3O6S — CID 138697857

About 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one

2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697857) has the molecular formula C28H28ClN3O6S and a molecular weight of 570.07 g/mol. Its IUPAC name is 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
• PubChem CID: 138697857
• Molecular Formula: C28H28ClN3O6S
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.14
• IUPAC Name: 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-n3cc(Cl)ccc3=O)cc2)c(=O)n1[C@@H](COC)c1ccccc1
• InChI: InChI=1S/C28H28ClN3O6S/c1-3-4-10-24-30-27(34)26(28(35)32(24)23(18-38-2)19-8-6-5-7-9-19)39(36,37)22-14-12-21(13-15-22)31-17-20(29)11-16-25(31)33/h5-9,11-17,23,34H,3-4,10,18H2,1-2H3/t23-/m0/s1
• InChIKey: YEFMFDNAKPCUBO-QHCPKHFHSA-N
• XLogP: 4.16
• TPSA: 120.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?

The IUPAC name of 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one (CID 138697857) is 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one.

What is the SMILES notation for 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?

The canonical SMILES for 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-n3cc(Cl)ccc3=O)cc2)c(=O)n1[C@@H](COC)c1ccccc1.

What is the InChIKey of 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?

The InChIKey is YEFMFDNAKPCUBO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28ClN3O6S/c1-3-4-10-24-30-27(34)26(28(35)32(24)23(18-38-2)19-8-6-5-7-9-19)39(36,37)22-14-12-21(13-15-22)31-17-20(29)11-16-25(31)33/h5-9,11-17,23,34H,3-4,10,18H2,1-2H3/t23-/m0/s1.

What are the key properties of 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one?

2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one has a molecular weight of 570.07 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).