5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one

C15H18N2O3S — CID 136798990

IUPAC5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
SMILESCCCCc1c(S(=O)(=O)c2ccc(C)cc2)nc[nH]c1=O
InChIInChI=1S/C15H18N2O3S/c1-3-4-5-13-14(18)16-10-17-15(13)21(19,20)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyIKBHHRSHYGRWBJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.25
Rot. Bonds5

About 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one

5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one (PubChem CID 136798990) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
PubChem CID136798990
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
SMILESCCCCc1c(S(=O)(=O)c2ccc(C)cc2)nc[nH]c1=O
InChIInChI=1S/C15H18N2O3S/c1-3-4-5-13-14(18)16-10-17-15(13)21(19,20)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyIKBHHRSHYGRWBJ-UHFFFAOYSA-N
XLogP2.25
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(NE)-N-[3-butyl-4-(4-methylphenyl)sulfonyl-1H-azet-2-ylidene]-4-methylbenzenesulfonamide
CID 177450788
2-butyl-3-methylpyridine;4-methylbenzenesulfonic acid
CID 162332170
3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102597123
4-(4-tert-butylphenyl)sulfonyl-5-methyl-1H-imidazole;molecular hydrogen
CID 145374107
4-methyl-N'-(5-nitro-6-oxo-1H-pyrimidin-4-yl)benzenesulfonohydrazide
CID 135709638
5-methyl-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 10889944
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 27622090

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one (CID 136798990) is 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one is CCCCc1c(S(=O)(=O)c2ccc(C)cc2)nc[nH]c1=O.
What is the InChIKey of 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
The InChIKey is IKBHHRSHYGRWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-4-5-13-14(18)16-10-17-15(13)21(19,20)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one?
5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one has a molecular weight of 306.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136798990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).