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

C31H30N4O4S — CID 138697940

IUPAC3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(=O)n1C(c1cccc(C#N)c1)C1CC1
InChIInChI=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
InChIKeyDLJUDYYZCLIIFT-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.37
Rot. Bonds9

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

3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile (PubChem CID 138697940) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
PubChem CID138697940
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Name3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c(=O)n1C(c1cccc(C#N)c1)C1CC1
InChIInChI=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
InChIKeyDLJUDYYZCLIIFT-UHFFFAOYSA-N
XLogP5.37
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
The IUPAC name of 3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile (CID 138697940) is 3-[[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-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
The canonical SMILES for 3-[[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)n1C(c1cccc(C#N)c1)C1CC1.
What is the InChIKey of 3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
The InChIKey is DLJUDYYZCLIIFT-UHFFFAOYSA-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.
What are the key properties of 3-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile?
3-[[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-[[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile is sourced from PubChem (CID 138697940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).