2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C19H16N2O4S — CID 136923110

IUPAC2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C19H16N2O4S/c1-25-14-8-6-12(7-9-14)16-10-17(22)21-19(20-16)26-11-13-4-2-3-5-15(13)18(23)24/h2-10H,11H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyALZSSSDIUHAVIE-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.44
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 136923110) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID136923110
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C19H16N2O4S/c1-25-14-8-6-12(7-9-14)16-10-17(22)21-19(20-16)26-11-13-4-2-3-5-15(13)18(23)24/h2-10H,11H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyALZSSSDIUHAVIE-UHFFFAOYSA-N
XLogP3.44
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135908852
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135413027
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135909306
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211
4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 135770818
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 136923110) is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is COc1ccc(-c2cc(=O)[nH]c(SCc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is ALZSSSDIUHAVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-25-14-8-6-12(7-9-14)16-10-17(22)21-19(20-16)26-11-13-4-2-3-5-15(13)18(23)24/h2-10H,11H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 368.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136923110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).