5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid

C19H17N3O3S — CID 141218811

IUPAC5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cc(Sc3cccc(O)c3)nc(N)n2)cc1C(=O)O
InChIInChI=1S/C19H17N3O3S/c1-10-6-11(2)15(18(24)25)8-14(10)16-9-17(22-19(20)21-16)26-13-5-3-4-12(23)7-13/h3-9,23H,1-2H3,(H,24,25)(H2,20,21,22)
InChIKeyKSIHTAALOTYDOY-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.90
Rot. Bonds4

About 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid

5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid (PubChem CID 141218811) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
PubChem CID141218811
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cc(Sc3cccc(O)c3)nc(N)n2)cc1C(=O)O
InChIInChI=1S/C19H17N3O3S/c1-10-6-11(2)15(18(24)25)8-14(10)16-9-17(22-19(20)21-16)26-13-5-3-4-12(23)7-13/h3-9,23H,1-2H3,(H,24,25)(H2,20,21,22)
InChIKeyKSIHTAALOTYDOY-UHFFFAOYSA-N
XLogP3.90
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
CID 59224685
5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
CID 59224721
5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
CID 123271576
5-[2-amino-6-[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 86639751
methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2-ethoxy-4-methylbenzoate
CID 59224648
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
CID 81294140
5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158213305
methyl 6-(3-hydroxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate
CID 104591060
2,4-dimethyl-5-pyridin-4-ylbenzoic acid
CID 107515528
CID 162313209
CID 162313209
3-(4-methylphenyl)sulfanylphenol
CID 20780501
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid (CID 141218811) is 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(-c2cc(Sc3cccc(O)c3)nc(N)n2)cc1C(=O)O.
What is the InChIKey of 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The InChIKey is KSIHTAALOTYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-10-6-11(2)15(18(24)25)8-14(10)16-9-17(22-19(20)21-16)26-13-5-3-4-12(23)7-13/h3-9,23H,1-2H3,(H,24,25)(H2,20,21,22).
What are the key properties of 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid has a molecular weight of 367.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-(3-hydroxyphenyl)sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 141218811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).