3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile

C31H30N4O4S — CID 138697938

About 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile

3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile (PubChem CID 138697938) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
• PubChem CID: 138697938
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(=O)n1[C@H](c1cccc(C#N)c1)C1CC1
• InChI: InChI=1S/C31H30N4O4S/c1-3-4-8-27-34-30(36)29(31(37)35(27)28(23-9-10-23)24-7-5-6-21(17-24)18-32)40(38,39)25-13-11-22(12-14-25)26-15-16-33-19-20(26)2/h5-7,11-17,19,23,28,36H,3-4,8-10H2,1-2H3/t28-/m0/s1
• InChIKey: DLJUDYYZCLIIFT-NDEPHWFRSA-N
• XLogP: 5.37
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?

The IUPAC name of 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile (CID 138697938) is 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile.

What is the SMILES notation for 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?

The canonical SMILES for 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(=O)n1[C@H](c1cccc(C#N)c1)C1CC1.

What is the InChIKey of 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?

The InChIKey is DLJUDYYZCLIIFT-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-3-4-8-27-34-30(36)29(31(37)35(27)28(23-9-10-23)24-7-5-6-21(17-24)18-32)40(38,39)25-13-11-22(12-14-25)26-15-16-33-19-20(26)2/h5-7,11-17,19,23,28,36H,3-4,8-10H2,1-2H3/t28-/m0/s1.

What are the key properties of 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?

3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile has a molecular weight of 554.67 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile is sourced from PubChem (CID 138697938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).