4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile

C16H12N4O — CID 60672959

IUPAC4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C16H12N4O/c17-10-12-4-6-13(7-5-12)18-11-14-9-16(21)20-8-2-1-3-15(20)19-14/h1-9,18H,11H2
InChIKeyYCHFRHFVJFZEEY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.18
Rot. Bonds3

About 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile

4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile (PubChem CID 60672959) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile
PubChem CID60672959
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C16H12N4O/c17-10-12-4-6-13(7-5-12)18-11-14-9-16(21)20-8-2-1-3-15(20)19-14/h1-9,18H,11H2
InChIKeyYCHFRHFVJFZEEY-UHFFFAOYSA-N
XLogP2.18
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile (CID 60672959) is 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2cc(=O)n3ccccc3n2)cc1.
What is the InChIKey of 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile?
The InChIKey is YCHFRHFVJFZEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-10-12-4-6-13(7-5-12)18-11-14-9-16(21)20-8-2-1-3-15(20)19-14/h1-9,18H,11H2.
What are the key properties of 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile?
4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 60672959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).