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

C16H13N5OS — CID 11244207

IUPAC3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(-c2ccnc(Nc3cccc(C#N)c3)n2)sc(=O)n1C
InChIInChI=1S/C16H13N5OS/c1-10-14(23-16(22)21(10)2)13-6-7-18-15(20-13)19-12-5-3-4-11(8-12)9-17/h3-8H,1-2H3,(H,18,19,20)
InChIKeyITSPBRBMIPVDCF-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.83
Rot. Bonds3

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

3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11244207) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID11244207
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c(-c2ccnc(Nc3cccc(C#N)c3)n2)sc(=O)n1C
InChIInChI=1S/C16H13N5OS/c1-10-14(23-16(22)21(10)2)13-6-7-18-15(20-13)19-12-5-3-4-11(8-12)9-17/h3-8H,1-2H3,(H,18,19,20)
InChIKeyITSPBRBMIPVDCF-UHFFFAOYSA-N
XLogP2.83
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile (CID 11244207) is 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile is Cc1c(-c2ccnc(Nc3cccc(C#N)c3)n2)sc(=O)n1C.
What is the InChIKey of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ITSPBRBMIPVDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-10-14(23-16(22)21(10)2)13-6-7-18-15(20-13)19-12-5-3-4-11(8-12)9-17/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 323.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11244207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).