9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one

C8H6N4O4 — CID 142879385

IUPAC9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one
SMILESCOc1cncn2c(=O)c([N+](=O)[O-])cnc12
InChIInChI=1S/C8H6N4O4/c1-16-6-3-9-4-11-7(6)10-2-5(8(11)13)12(14)15/h2-4H,1H3
InChIKeyDXFWLXJCFKZTGZ-UHFFFAOYSA-N
MW222.16 g/mol
LogP0.01
Rot. Bonds2

About 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one

9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one (PubChem CID 142879385) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one
PubChem CID142879385
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one
SMILESCOc1cncn2c(=O)c([N+](=O)[O-])cnc12
InChIInChI=1S/C8H6N4O4/c1-16-6-3-9-4-11-7(6)10-2-5(8(11)13)12(14)15/h2-4H,1H3
InChIKeyDXFWLXJCFKZTGZ-UHFFFAOYSA-N
XLogP0.01
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

9-(4,5-dimethoxy-2-nitrophenoxy)purine
CID 57046912
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
4-methoxy-5-nitro-2-pyrrolidin-1-ylpyridine
CID 57431518
7-bromo-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 83903186
3,4-difluoro-2-methoxy-5-nitropyridine
CID 174616976
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
8-methoxy-3-nitroimidazo[1,2-a]pyrazine
CID 10631647
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226
5-methoxy-4-nitropyridine-3-carbonitrile
CID 130938715
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one?
The IUPAC name of 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one (CID 142879385) is 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one.
What is the SMILES notation for 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one?
The canonical SMILES for 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one is COc1cncn2c(=O)c([N+](=O)[O-])cnc12.
What is the InChIKey of 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one?
The InChIKey is DXFWLXJCFKZTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c1-16-6-3-9-4-11-7(6)10-2-5(8(11)13)12(14)15/h2-4H,1H3.
What are the key properties of 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one?
9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one has a molecular weight of 222.16 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-nitropyrimido[1,6-a]pyrimidin-4-one is sourced from PubChem (CID 142879385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).