3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile

C16H13N5S — CID 6539301

IUPAC3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1nc(C)c(-c2ccnc(Nc3cccc(C#N)c3)n2)s1
InChIInChI=1S/C16H13N5S/c1-10-15(22-11(2)19-10)14-6-7-18-16(21-14)20-13-5-3-4-12(8-13)9-17/h3-8H,1-2H3,(H,18,20,21)
InChIKeyJFMGVNVAZVRZMU-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.83
Rot. Bonds3

About 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile

3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 6539301) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID6539301
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1nc(C)c(-c2ccnc(Nc3cccc(C#N)c3)n2)s1
InChIInChI=1S/C16H13N5S/c1-10-15(22-11(2)19-10)14-6-7-18-16(21-14)20-13-5-3-4-12(8-13)9-17/h3-8H,1-2H3,(H,18,20,21)
InChIKeyJFMGVNVAZVRZMU-UHFFFAOYSA-N
XLogP3.83
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile (CID 6539301) is 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile is Cc1nc(C)c(-c2ccnc(Nc3cccc(C#N)c3)n2)s1.
What is the InChIKey of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is JFMGVNVAZVRZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-10-15(22-11(2)19-10)14-6-7-18-16(21-14)20-13-5-3-4-12(8-13)9-17/h3-8H,1-2H3,(H,18,20,21).
What are the key properties of 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 6539301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).