5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one

C11H11N3O4 — CID 142765184

IUPAC5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one
SMILESCOC1=CNC(c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C11H11N3O4/c1-18-9-6-12-10(13-11(9)15)7-2-4-8(5-3-7)14(16)17/h2-6,10,12H,1H3,(H,13,15)
InChIKeyXLWYXEYAWCUIHQ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.80
Rot. Bonds3

About 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one

5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one (PubChem CID 142765184) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one
PubChem CID142765184
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one
SMILESCOC1=CNC(c2ccc([N+](=O)[O-])cc2)NC1=O
InChIInChI=1S/C11H11N3O4/c1-18-9-6-12-10(13-11(9)15)7-2-4-8(5-3-7)14(16)17/h2-6,10,12H,1H3,(H,13,15)
InChIKeyXLWYXEYAWCUIHQ-UHFFFAOYSA-N
XLogP0.80
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
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

6-nitro-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 10064275
(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 7176829
6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
CID 134916947
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 78348781
6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
CID 45113124
(5R)-5-(4-nitrophenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280233
ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 1424784
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
CID 129404314
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
CID 627934
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one?
The IUPAC name of 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one (CID 142765184) is 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one.
What is the SMILES notation for 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one?
The canonical SMILES for 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one is COC1=CNC(c2ccc([N+](=O)[O-])cc2)NC1=O.
What is the InChIKey of 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one?
The InChIKey is XLWYXEYAWCUIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-9-6-12-10(13-11(9)15)7-2-4-8(5-3-7)14(16)17/h2-6,10,12H,1H3,(H,13,15).
What are the key properties of 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one?
5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one has a molecular weight of 249.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one is sourced from PubChem (CID 142765184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).