4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid

C15H15N3O4S — CID 175088240

IUPAC4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C15H15N3O4S/c1-8-5-9(2)17-15(16-8)23-7-13(20)18-10-3-4-11(14(21)22)12(19)6-10/h3-6,19H,7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyTYVLMRZJDCLWKX-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.23
Rot. Bonds5

About 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid

4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 175088240) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid
PubChem CID175088240
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(C(=O)O)c(O)c2)n1
InChIInChI=1S/C15H15N3O4S/c1-8-5-9(2)17-15(16-8)23-7-13(20)18-10-3-4-11(14(21)22)12(19)6-10/h3-6,19H,7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyTYVLMRZJDCLWKX-UHFFFAOYSA-N
XLogP2.23
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-(3,4-dibromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3919820
N-(3-amino-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 62305813
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
2-chloro-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 55835896
N-(2,3-dihydro-1H-inden-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 38651828
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058761
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486
2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]-N-methylacetamide
CID 36544300
N-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 40604446
N-(3-amino-4-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 119420214
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55531842

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid (CID 175088240) is 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid is Cc1cc(C)nc(SCC(=O)Nc2ccc(C(=O)O)c(O)c2)n1.
What is the InChIKey of 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is TYVLMRZJDCLWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-8-5-9(2)17-15(16-8)23-7-13(20)18-10-3-4-11(14(21)22)12(19)6-10/h3-6,19H,7H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid?
4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 175088240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).