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

C16H10ClN3O2 — CID 18199844

IUPAC2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C16H10ClN3O2/c17-12-5-6-15-19-13(7-16(21)20(15)9-12)10-22-14-4-2-1-3-11(14)8-18/h1-7,9H,10H2
InChIKeyGPXLYDZSWDXNSC-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.80
Rot. Bonds3

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

2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile (PubChem CID 18199844) has the molecular formula C16H10ClN3O2 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile
PubChem CID18199844
Molecular FormulaC16H10ClN3O2
Molecular Weight311.73 g/mol
Exact Mass311.05
IUPAC Name2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C16H10ClN3O2/c17-12-5-6-15-19-13(7-16(21)20(15)9-12)10-22-14-4-2-1-3-11(14)8-18/h1-7,9H,10H2
InChIKeyGPXLYDZSWDXNSC-UHFFFAOYSA-N
XLogP2.80
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzonitrile
CID 2659540
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-(2-methylphenyl)urea
CID 46356697
7-methyl-2-[(2-methylphenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42904358
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356701
N-[3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzenesulfonamide
CID 22580517
2-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzonitrile
CID 7433386
7-bromo-2-[(4-chlorophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 2385146
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2363789

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile (CID 18199844) is 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile is N#Cc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
The InChIKey is GPXLYDZSWDXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2/c17-12-5-6-15-19-13(7-16(21)20(15)9-12)10-22-14-4-2-1-3-11(14)8-18/h1-7,9H,10H2.
What are the key properties of 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile?
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile has a molecular weight of 311.73 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 18199844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).