2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile

C19H14N6O — CID 91328987

IUPAC2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCc2cccnc2)n1)c1nc2ccccc2o1
InChIInChI=1S/C19H14N6O/c20-10-14(18-24-16-5-1-2-6-17(16)26-18)15-7-9-22-19(25-15)23-12-13-4-3-8-21-11-13/h1-9,11,14H,12H2,(H,22,23,25)
InChIKeyZOYSLSNQZVQXCI-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.28
Rot. Bonds5

About 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile

2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 91328987) has the molecular formula C19H14N6O and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID91328987
Molecular FormulaC19H14N6O
Molecular Weight342.36 g/mol
Exact Mass342.12
IUPAC Name2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCc2cccnc2)n1)c1nc2ccccc2o1
InChIInChI=1S/C19H14N6O/c20-10-14(18-24-16-5-1-2-6-17(16)26-18)15-7-9-22-19(25-15)23-12-13-4-3-8-21-11-13/h1-9,11,14H,12H2,(H,22,23,25)
InChIKeyZOYSLSNQZVQXCI-UHFFFAOYSA-N
XLogP3.28
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91223144
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
CID 90752419
2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
CID 90851687
2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 91220231
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
2-(pyridin-3-ylmethylamino)pyrimidine-4-carbaldehyde
CID 53406427
4-chloro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 82676696
4-[2-[cyano-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 91534143
2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 90783983
2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112893660
2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91307988
N-(2-pyridin-3-ylethyl)-1,3-benzoxazol-2-amine
CID 47184699

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile (CID 91328987) is 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCc2cccnc2)n1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is ZOYSLSNQZVQXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O/c20-10-14(18-24-16-5-1-2-6-17(16)26-18)15-7-9-22-19(25-15)23-12-13-4-3-8-21-11-13/h1-9,11,14H,12H2,(H,22,23,25).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile?
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 342.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 91328987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).