3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one

C11H11N3O3 — CID 20568861

IUPAC3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(C)nc2ccc([N+](=O)[O-])cn2c1=O
InChIInChI=1S/C11H11N3O3/c1-3-9-7(2)12-10-5-4-8(14(16)17)6-13(10)11(9)15/h4-6H,3H2,1-2H3
InChIKeyJKTFLQGRQWWGHR-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.47
Rot. Bonds2

About 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one

3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 20568861) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID20568861
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(C)nc2ccc([N+](=O)[O-])cn2c1=O
InChIInChI=1S/C11H11N3O3/c1-3-9-7(2)12-10-5-4-8(14(16)17)6-13(10)11(9)15/h4-6H,3H2,1-2H3
InChIKeyJKTFLQGRQWWGHR-UHFFFAOYSA-N
XLogP1.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 12527404
2-methyl-6-nitroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 12872601
3-ethyl-2-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 154321070
2,7-dimethyl-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 24862942
8-nitropyrido[2,1-b]quinazolin-11-one
CID 71329099
7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one
CID 23250344
ethyl 3-(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 6622036
2-[2-(2-methoxy-5-methylphenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]ethanamine
CID 28866512
2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine
CID 141154142
3-[6-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propan-1-amine
CID 170878850
N,N-dimethyl-1-(6-nitro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 118054894
2-[6-nitro-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]ethanamine
CID 28912800

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one (CID 20568861) is 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one is CCc1c(C)nc2ccc([N+](=O)[O-])cn2c1=O.
What is the InChIKey of 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JKTFLQGRQWWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-3-9-7(2)12-10-5-4-8(14(16)17)6-13(10)11(9)15/h4-6H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one?
3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 233.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-7-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 20568861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).