2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one

C26H31N3O4S — CID 138697697

IUPAC2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cn2)c(=O)n1-c1c(CC)cccc1CC
InChIInChI=1S/C26H31N3O4S/c1-4-7-11-21-28-25(30)24(34(32,33)22-15-14-20(16-27-22)19-12-13-19)26(31)29(21)23-17(5-2)9-8-10-18(23)6-3/h8-10,14-16,19,30H,4-7,11-13H2,1-3H3
InChIKeyLJPZSDQNFMZUNI-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.51
Rot. Bonds9

About 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one

2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one (PubChem CID 138697697) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one
PubChem CID138697697
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cn2)c(=O)n1-c1c(CC)cccc1CC
InChIInChI=1S/C26H31N3O4S/c1-4-7-11-21-28-25(30)24(34(32,33)22-15-14-20(16-27-22)19-12-13-19)26(31)29(21)23-17(5-2)9-8-10-18(23)6-3/h8-10,14-16,19,30H,4-7,11-13H2,1-3H3
InChIKeyLJPZSDQNFMZUNI-UHFFFAOYSA-N
XLogP4.51
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one (CID 138697697) is 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(C3CC3)cn2)c(=O)n1-c1c(CC)cccc1CC.
What is the InChIKey of 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is LJPZSDQNFMZUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-4-7-11-21-28-25(30)24(34(32,33)22-15-14-20(16-27-22)19-12-13-19)26(31)29(21)23-17(5-2)9-8-10-18(23)6-3/h8-10,14-16,19,30H,4-7,11-13H2,1-3H3.
What are the key properties of 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one?
2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 481.62 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(5-cyclopropyl-2-pyridinyl)sulfonyl]-3-(2,6-diethylphenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).