2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid

C17H16N4O2S2 — CID 58974781

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O
InChIInChI=1S/C17H16N4O2S2/c1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14/h4-8H,1-3H3,(H,22,23)(H,18,19,20)
InChIKeyWWNVLJXXFFJWOP-UHFFFAOYSA-N
MW372.48 g/mol
LogP4.38
Rot. Bonds5

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 58974781) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
PubChem CID58974781
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O
InChIInChI=1S/C17H16N4O2S2/c1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14/h4-8H,1-3H3,(H,22,23)(H,18,19,20)
InChIKeyWWNVLJXXFFJWOP-UHFFFAOYSA-N
XLogP4.38
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58974646
N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 58974728
methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate
CID 162599401
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 25113172
4-[4-(aminomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11209142
4-(2-bromo-1,3-thiazol-4-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11233745
2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile
CID 11163018
N-(3,5-dimethylphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 15653050
N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 11280419
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 112901537
1-[3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 58974639
2-(3,5-dimethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314095

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid (CID 58974781) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid is CSc1sc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nc1C(=O)O.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is WWNVLJXXFFJWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-9-6-10(2)8-11(7-9)19-17-18-5-4-12(20-17)14-21-13(15(22)23)16(24-3)25-14/h4-8H,1-3H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 372.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58974781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).