2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one

C27H32N2O4S — CID 138698201

IUPAC2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(=O)n1-c1c(CC)cccc1CC
InChIInChI=1S/C27H32N2O4S/c1-4-7-11-23-28-26(30)25(34(32,33)22-16-14-21(15-17-22)20-12-13-20)27(31)29(23)24-18(5-2)9-8-10-19(24)6-3/h8-10,14-17,20,30H,4-7,11-13H2,1-3H3
InChIKeyBAFGDRVRJHLKRM-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.12
Rot. Bonds9

About 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one

2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one (PubChem CID 138698201) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one
PubChem CID138698201
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(=O)n1-c1c(CC)cccc1CC
InChIInChI=1S/C27H32N2O4S/c1-4-7-11-23-28-26(30)25(34(32,33)22-16-14-21(15-17-22)20-12-13-20)27(31)29(23)24-18(5-2)9-8-10-19(24)6-3/h8-10,14-17,20,30H,4-7,11-13H2,1-3H3
InChIKeyBAFGDRVRJHLKRM-UHFFFAOYSA-N
XLogP5.12
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one (CID 138698201) is 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(=O)n1-c1c(CC)cccc1CC.
What is the InChIKey of 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is BAFGDRVRJHLKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-4-7-11-23-28-26(30)25(34(32,33)22-16-14-21(15-17-22)20-12-13-20)27(31)29(23)24-18(5-2)9-8-10-19(24)6-3/h8-10,14-17,20,30H,4-7,11-13H2,1-3H3.
What are the key properties of 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 480.63 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138698201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).