3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C20H18N2O3S — CID 136923073

IUPAC3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2cccc(C(=O)O)c2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-13-17(11-14-6-3-2-4-7-14)18(23)22-20(21-13)26-12-15-8-5-9-16(10-15)19(24)25/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyHLDREFRJOKVYFV-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.66
Rot. Bonds6

About 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 136923073) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID136923073
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2cccc(C(=O)O)c2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-13-17(11-14-6-3-2-4-7-14)18(23)22-20(21-13)26-12-15-8-5-9-16(10-15)19(24)25/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyHLDREFRJOKVYFV-UHFFFAOYSA-N
XLogP3.66
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135732277
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 135439347
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 136923073) is 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is Cc1nc(SCc2cccc(C(=O)O)c2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is HLDREFRJOKVYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-17(11-14-6-3-2-4-7-14)18(23)22-20(21-13)26-12-15-8-5-9-16(10-15)19(24)25/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136923073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).