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

C16H12N2O3 — CID 824944

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C16H12N2O3/c1-11-5-7-12(8-6-11)16(20)21-14-10-15(19)18-9-3-2-4-13(18)17-14/h2-10H,1H3
InChIKeyHLOMYVGMVXFHIX-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.22
Rot. Bonds2

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

(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate (PubChem CID 824944) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate
PubChem CID824944
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C16H12N2O3/c1-11-5-7-12(8-6-11)16(20)21-14-10-15(19)18-9-3-2-4-13(18)17-14/h2-10H,1H3
InChIKeyHLOMYVGMVXFHIX-UHFFFAOYSA-N
XLogP2.22
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl) 2-methylbenzoate
CID 10564684
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl) benzoate
CID 134087021
(4-oxopyrido[1,2-a]pyrimidin-2-yl) 2-chlorobenzoate
CID 10804213
(4-oxopyrido[1,2-a]pyrimidin-2-yl) thiophene-2-carboxylate
CID 10540095
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl) 2-chlorobenzoate
CID 134105909
methyl 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzoate
CID 51293876
[3-(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl] 4-methylbenzoate
CID 21178049
2-[1-chloro-2-(4-methylphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one
CID 71901926
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl) 2,4-dichlorobenzoate
CID 134105910
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
2-[(4-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671462
2-[[ethyl-[(4-methylphenyl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 50787902

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate (CID 824944) is (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(=O)n3ccccc3n2)cc1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate?
The InChIKey is HLOMYVGMVXFHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-11-5-7-12(8-6-11)16(20)21-14-10-15(19)18-9-3-2-4-13(18)17-14/h2-10H,1H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate has a molecular weight of 280.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-methylbenzoate is sourced from PubChem (CID 824944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).