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

C20H16N6O — CID 91223144

IUPAC2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCc2ccccn2)n1)c1nc2ccccc2o1
InChIInChI=1S/C20H16N6O/c21-13-15(19-25-17-6-1-2-7-18(17)27-19)16-9-12-24-20(26-16)23-11-8-14-5-3-4-10-22-14/h1-7,9-10,12,15H,8,11H2,(H,23,24,26)
InChIKeyOQPCYBYAAQGXNX-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.32
Rot. Bonds6

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

2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 91223144) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID91223144
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCc2ccccn2)n1)c1nc2ccccc2o1
InChIInChI=1S/C20H16N6O/c21-13-15(19-25-17-6-1-2-7-18(17)27-19)16-9-12-24-20(26-16)23-11-8-14-5-3-4-10-22-14/h1-7,9-10,12,15H,8,11H2,(H,23,24,26)
InChIKeyOQPCYBYAAQGXNX-UHFFFAOYSA-N
XLogP3.32
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
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
2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile
CID 91086341
2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 143015963
2-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 115978124
2-(1-ethylbenzimidazol-2-yl)-2-[5-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 11372893
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
CID 91038568
2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile
CID 90849575
2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
4,6-dichloro-N-(2-pyridin-2-ylethyl)-1,3,5-triazin-2-amine
CID 58508167

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile (CID 91223144) is 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCCc2ccccn2)n1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is OQPCYBYAAQGXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c21-13-15(19-25-17-6-1-2-7-18(17)27-19)16-9-12-24-20(26-16)23-11-8-14-5-3-4-10-22-14/h1-7,9-10,12,15H,8,11H2,(H,23,24,26).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile?
2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 356.39 g/mol, XLogP of 3.32, 6 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-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 91223144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).