2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile

C17H13N3O2 — CID 7560434

IUPAC2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile
SMILESCc1ccc2nc(COc3ccccc3C#N)cc(=O)n2c1
InChIInChI=1S/C17H13N3O2/c1-12-6-7-16-19-14(8-17(21)20(16)10-12)11-22-15-5-3-2-4-13(15)9-18/h2-8,10H,11H2,1H3
InChIKeyBECWGDWNQGMCMZ-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.45
Rot. Bonds3

About 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile

2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile (PubChem CID 7560434) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile
PubChem CID7560434
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile
SMILESCc1ccc2nc(COc3ccccc3C#N)cc(=O)n2c1
InChIInChI=1S/C17H13N3O2/c1-12-6-7-16-19-14(8-17(21)20(16)10-12)11-22-15-5-3-2-4-13(15)9-18/h2-8,10H,11H2,1H3
InChIKeyBECWGDWNQGMCMZ-UHFFFAOYSA-N
XLogP2.45
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile (CID 7560434) is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile is Cc1ccc2nc(COc3ccccc3C#N)cc(=O)n2c1.
What is the InChIKey of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
The InChIKey is BECWGDWNQGMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-12-6-7-16-19-14(8-17(21)20(16)10-12)11-22-15-5-3-2-4-13(15)9-18/h2-8,10H,11H2,1H3.
What are the key properties of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 7560434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).