3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile

C27H29N3O4S — CID 138697909

IUPAC3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C27H29N3O4S/c1-3-5-9-24-29-26(31)25(35(33,34)22-14-12-20(13-15-22)19-10-11-19)27(32)30(24)23(4-2)21-8-6-7-18(16-21)17-28/h6-8,12-16,19,23,31H,3-5,9-11H2,1-2H3/t23-/m0/s1
InChIKeyWPSQZZYSARESKP-QHCPKHFHSA-N
MW491.61 g/mol
LogP4.87
Rot. Bonds9

About 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile

3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138697909) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
PubChem CID138697909
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C27H29N3O4S/c1-3-5-9-24-29-26(31)25(35(33,34)22-14-12-20(13-15-22)19-10-11-19)27(32)30(24)23(4-2)21-8-6-7-18(16-21)17-28/h6-8,12-16,19,23,31H,3-5,9-11H2,1-2H3/t23-/m0/s1
InChIKeyWPSQZZYSARESKP-QHCPKHFHSA-N
XLogP4.87
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10508104, Example 469
CID 138697815
US10508104, Example 473
CID 138697958
US10508104, Example 518
CID 138698000
US10508104, Example 511
CID 138698157
US10508104, Example 477
CID 138698184
US10508104, Example 538
CID 138698275
US10508104, Example 502
CID 138698351
US10508104, Example 468
CID 138697513
US10508104, Example 130
CID 138697564
US10508104, Example 466
CID 138697630
US10508104, Example 186
CID 138697636
US10508104, Example 513
CID 138697649

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (CID 138697909) is 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The InChIKey is WPSQZZYSARESKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-5-9-24-29-26(31)25(35(33,34)22-14-12-20(13-15-22)19-10-11-19)27(32)30(24)23(4-2)21-8-6-7-18(16-21)17-28/h6-8,12-16,19,23,31H,3-5,9-11H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 491.61 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-butyl-5-(4-cyclopropylphenyl)sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 138697909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).