4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile

C19H14N6S — CID 91572365

IUPAC4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C(C#N)c3ccnc(NC4CC4)n3)n2)cc1
InChIInChI=1S/C19H14N6S/c20-9-12-1-3-13(4-2-12)17-11-26-18(24-17)15(10-21)16-7-8-22-19(25-16)23-14-5-6-14/h1-4,7-8,11,14-15H,5-6H2,(H,22,23,25)
InChIKeyJZKAKRHESNIHFT-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.70
Rot. Bonds5

About 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 91572365) has the molecular formula C19H14N6S and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID91572365
Molecular FormulaC19H14N6S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(C(C#N)c3ccnc(NC4CC4)n3)n2)cc1
InChIInChI=1S/C19H14N6S/c20-9-12-1-3-13(4-2-12)17-11-26-18(24-17)15(10-21)16-7-8-22-19(25-16)23-14-5-6-14/h1-4,7-8,11,14-15H,5-6H2,(H,22,23,25)
InChIKeyJZKAKRHESNIHFT-UHFFFAOYSA-N
XLogP3.70
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile (CID 91572365) is 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(C(C#N)c3ccnc(NC4CC4)n3)n2)cc1.
What is the InChIKey of 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is JZKAKRHESNIHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6S/c20-9-12-1-3-13(4-2-12)17-11-26-18(24-17)15(10-21)16-7-8-22-19(25-16)23-14-5-6-14/h1-4,7-8,11,14-15H,5-6H2,(H,22,23,25).
What are the key properties of 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 358.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyano-[2-(cyclopropylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 91572365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).