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

C30H28N4O4S — CID 138697650

IUPAC3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile
SMILESC/C=C(/c1cccc(C#N)c1)n1c(CCCC)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C30H28N4O4S/c1-4-6-10-27-33-29(35)28(30(36)34(27)26(5-2)23-9-7-8-21(17-23)18-31)39(37,38)24-13-11-22(12-14-24)25-15-16-32-19-20(25)3/h5,7-9,11-17,19,35H,4,6,10H2,1-3H3/b26-5-
InChIKeySYHKIXAPNZLDGN-PLYROHNOSA-N
MW540.65 g/mol
LogP5.28
Rot. Bonds8

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

3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile (PubChem CID 138697650) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile
PubChem CID138697650
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC Name3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile
SMILESC/C=C(/c1cccc(C#N)c1)n1c(CCCC)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C30H28N4O4S/c1-4-6-10-27-33-29(35)28(30(36)34(27)26(5-2)23-9-7-8-21(17-23)18-31)39(37,38)24-13-11-22(12-14-24)25-15-16-32-19-20(25)3/h5,7-9,11-17,19,35H,4,6,10H2,1-3H3/b26-5-
InChIKeySYHKIXAPNZLDGN-PLYROHNOSA-N
XLogP5.28
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile?
The IUPAC name of 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile (CID 138697650) is 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile is C/C=C(/c1cccc(C#N)c1)n1c(CCCC)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O.
What is the InChIKey of 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile?
The InChIKey is SYHKIXAPNZLDGN-PLYROHNOSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-4-6-10-27-33-29(35)28(30(36)34(27)26(5-2)23-9-7-8-21(17-23)18-31)39(37,38)24-13-11-22(12-14-24)25-15-16-32-19-20(25)3/h5,7-9,11-17,19,35H,4,6,10H2,1-3H3/b26-5-.
What are the key properties of 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile?
3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile has a molecular weight of 540.65 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]prop-1-enyl]benzonitrile is sourced from PubChem (CID 138697650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).