2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

C20H23N5O2S — CID 25113172

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIInChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
InChIKeyPEGXADGTBNRSGV-ZDUSSCGKSA-N
MW397.50 g/mol
LogP3.38
Rot. Bonds6

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 25113172) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID25113172
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIInChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
InChIKeyPEGXADGTBNRSGV-ZDUSSCGKSA-N
XLogP3.38
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
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
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 58974781
4-[4-(aminomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11209142
4-butan-2-yl-3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
CID 175710527
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[2-(methylamino)ethyl]pyrazole-5-carboxamide;hydrochloride
CID 163218276
ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
4-(2-bromo-1,3-thiazol-4-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11233745
4-methyl-N-[(2S)-pentan-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 27261975
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 25113172) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PEGXADGTBNRSGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1.
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 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]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25113172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).