2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one

C30H31N3O4S — CID 138698313

IUPAC2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(c1ccccc1)C1CC1
InChIInChI=1S/C30H31N3O4S/c1-3-4-12-26-32-29(34)28(30(35)33(26)27(23-13-14-23)22-9-6-5-7-10-22)38(36,37)24-17-15-21(16-18-24)25-11-8-19-31-20(25)2/h5-11,15-19,23,27,34H,3-4,12-14H2,1-2H3
InChIKeyICCBLAJIIJMFCY-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.49
Rot. Bonds9

About 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one

2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one (PubChem CID 138698313) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
PubChem CID138698313
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(c1ccccc1)C1CC1
InChIInChI=1S/C30H31N3O4S/c1-3-4-12-26-32-29(34)28(30(35)33(26)27(23-13-14-23)22-9-6-5-7-10-22)38(36,37)24-17-15-21(16-18-24)25-11-8-19-31-20(25)2/h5-11,15-19,23,27,34H,3-4,12-14H2,1-2H3
InChIKeyICCBLAJIIJMFCY-UHFFFAOYSA-N
XLogP5.49
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The IUPAC name of 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one (CID 138698313) is 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(c1ccccc1)C1CC1.
What is the InChIKey of 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The InChIKey is ICCBLAJIIJMFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-3-4-12-26-32-29(34)28(30(35)33(26)27(23-13-14-23)22-9-6-5-7-10-22)38(36,37)24-17-15-21(16-18-24)25-11-8-19-31-20(25)2/h5-11,15-19,23,27,34H,3-4,12-14H2,1-2H3.
What are the key properties of 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one has a molecular weight of 529.66 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[cyclopropyl(phenyl)methyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one is sourced from PubChem (CID 138698313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).