2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile

C17H15N5S — CID 11163018

IUPAC2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(CC#N)cs3)n2)c1
InChIInChI=1S/C17H15N5S/c1-11-7-12(2)9-14(8-11)21-17-19-6-4-15(22-17)16-20-13(3-5-18)10-23-16/h4,6-10H,3H2,1-2H3,(H,19,21,22)
InChIKeyWAQIEKGKCOJQJK-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.03
Rot. Bonds4

About 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile

2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile (PubChem CID 11163018) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile
PubChem CID11163018
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(CC#N)cs3)n2)c1
InChIInChI=1S/C17H15N5S/c1-11-7-12(2)9-14(8-11)21-17-19-6-4-15(22-17)16-20-13(3-5-18)10-23-16/h4,6-10H,3H2,1-2H3,(H,19,21,22)
InChIKeyWAQIEKGKCOJQJK-UHFFFAOYSA-N
XLogP4.03
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 58974728
N-(3,5-dimethylphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 15653050
2-(2-pyrimidin-4-yl-1,3-thiazol-4-yl)acetonitrile
CID 63989817
2-[2-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 63556167
N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 11280419
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 58974781
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58974646
2-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 107504553
4-(4-bromo-1,3-thiazol-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 170326720
2-[2-(4-methylquinolin-2-yl)-1,3-thiazol-4-yl]acetonitrile
CID 114755503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile (CID 11163018) is 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile is Cc1cc(C)cc(Nc2nccc(-c3nc(CC#N)cs3)n2)c1.
What is the InChIKey of 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is WAQIEKGKCOJQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-11-7-12(2)9-14(8-11)21-17-19-6-4-15(22-17)16-20-13(3-5-18)10-23-16/h4,6-10H,3H2,1-2H3,(H,19,21,22).
What are the key properties of 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile?
2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 321.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 11163018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).