2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

C16H18N2O3S — CID 135413887

IUPAC2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-3-13(15(20)21)22-16-17-10(2)12(14(19)18-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyHDXVIKANZQATQE-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.62
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (PubChem CID 135413887) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
PubChem CID135413887
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H18N2O3S/c1-3-13(15(20)21)22-16-17-10(2)12(14(19)18-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyHDXVIKANZQATQE-UHFFFAOYSA-N
XLogP2.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid with MolForge

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Related Compounds

2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
5-benzyl-6-hydroxy-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3H)-one
CID 1911549
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (CID 135413887) is 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is CCC(Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The InChIKey is HDXVIKANZQATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-13(15(20)21)22-16-17-10(2)12(14(19)18-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 135413887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).