methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate

C17H16N4O2S — CID 11405075

IUPACmethyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1
InChIInChI=1S/C17H16N4O2S/c1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)14-9-24-15(20-14)16(22)23-3/h4-9H,1-3H3,(H,18,19,21)
InChIKeyWGEFLBQQPYISEO-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.75
Rot. Bonds4

About methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate

methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate (PubChem CID 11405075) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate
PubChem CID11405075
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Namemethyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1
InChIInChI=1S/C17H16N4O2S/c1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)14-9-24-15(20-14)16(22)23-3/h4-9H,1-3H3,(H,18,19,21)
InChIKeyWGEFLBQQPYISEO-UHFFFAOYSA-N
XLogP3.75
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 25113172
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
N-(3,5-dimethylphenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9856983
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
4-(thiazol-2-yl)-N-m-tolylpyrimidin-2-amine
CID 20741385
(2-(2-(3-Methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44589517
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44590205
2-(4-Methyl-2-(2-(3-methyl-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-5-yl)ethanol
CID 44593469
2-(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)-4-methylthiazol-5-yl)ethanol
CID 44593470
N-(3,5-dimethylphenyl)-4-(4-methylthiazol-2-yl)pyrimidin-2-amine
CID 44593471
N-(3-methyl-5-(trifluoromethyl)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44593472

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate (CID 11405075) is methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate is COC(=O)c1nc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)cs1.
What is the InChIKey of methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is WGEFLBQQPYISEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10-6-11(2)8-12(7-10)19-17-18-5-4-13(21-17)14-9-24-15(20-14)16(22)23-3/h4-9H,1-3H3,(H,18,19,21).
What are the key properties of methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate?
methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 11405075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).