3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid

C21H19FN2O3S — CID 42739166

IUPAC3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2cccc(C(=O)O)c2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3S/c1-13-18(11-14-6-8-17(22)9-7-14)19(25)24(2)21(23-13)28-12-15-4-3-5-16(10-15)20(26)27/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyLZJORBGDTIYAEC-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.81
Rot. Bonds6

About 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid

3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 42739166) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID42739166
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2cccc(C(=O)O)c2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3S/c1-13-18(11-14-6-8-17(22)9-7-14)19(25)24(2)21(23-13)28-12-15-4-3-5-16(10-15)20(26)27/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyLZJORBGDTIYAEC-UHFFFAOYSA-N
XLogP3.81
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7265339
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301896
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
3-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42739493
2-[(2,5-difluorophenyl)methylsulfanyl]-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 7482402
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 5095839
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid
CID 45450700
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 42739166) is 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid is Cc1nc(SCc2cccc(C(=O)O)c2)n(C)c(=O)c1Cc1ccc(F)cc1.
What is the InChIKey of 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is LZJORBGDTIYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-18(11-14-6-8-17(22)9-7-14)19(25)24(2)21(23-13)28-12-15-4-3-5-16(10-15)20(26)27/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 42739166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).