4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one

C13H15N3O5 — CID 3101697

IUPAC4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H15N3O5/c1-7-12(16(18)19)11(15-13(17)14-7)8-4-5-9(20-2)10(6-8)21-3/h4-6,11H,1-3H3,(H2,14,15,17)
InChIKeyXNROXMLNSMHFFB-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.57
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one

4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 3101697) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID3101697
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H15N3O5/c1-7-12(16(18)19)11(15-13(17)14-7)8-4-5-9(20-2)10(6-8)21-3/h4-6,11H,1-3H3,(H2,14,15,17)
InChIKeyXNROXMLNSMHFFB-UHFFFAOYSA-N
XLogP1.57
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one (CID 3101697) is 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one is COc1ccc(C2NC(=O)NC(C)=C2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is XNROXMLNSMHFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-7-12(16(18)19)11(15-13(17)14-7)8-4-5-9(20-2)10(6-8)21-3/h4-6,11H,1-3H3,(H2,14,15,17).
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one?
4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 293.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-methyl-5-nitro-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 3101697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).