3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

C17H15N3O4 — CID 118735896

IUPAC3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESCOc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIInChI=1S/C17H15N3O4/c1-24-15-7-3-5-13(11-15)19-9-8-16(18-17(19)21)12-4-2-6-14(10-12)20(22)23/h2-8,10-11H,9H2,1H3,(H,18,21)
InChIKeyVHBINZCPSDPCBV-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.17
Rot. Bonds4

About 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (PubChem CID 118735896) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
PubChem CID118735896
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESCOc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIInChI=1S/C17H15N3O4/c1-24-15-7-3-5-13(11-15)19-9-8-16(18-17(19)21)12-4-2-6-14(10-12)20(22)23/h2-8,10-11H,9H2,1H3,(H,18,21)
InChIKeyVHBINZCPSDPCBV-UHFFFAOYSA-N
XLogP3.17
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(3-((3-nitrophenyl)methoxy)phenyl)-
CID 419053
3-(2-Methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
CID 915709
1,1-Dibenzyl-3-(2,5-dimethoxyphenyl)urea
CID 311061
1-(M-Anisyl)-3-benzylurea
CID 2822865
3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
1-[2-(4-Methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2981704
1-(3-Methoxy-5-nitrophenyl)-3-(4-methylphenyl)urea
CID 1225435
1-(4-Ethylphenyl)-3-(3-methoxyphenyl)urea
CID 6469717
2-{N-(3-methoxyphenyl)-2-[3-(3-methylphenyl)ureido]acetamido}-N-methyl-N-phenylacetamide
CID 9868877
3-(4-Benzyl-piperidin-1-ylmethyl)-piperidine-1-carboxylic acid (3-methoxy-phenyl)-amide
CID 9888454
1-[3-(3-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951882
1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(3-methoxy-phenyl)-urea
CID 9951883

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (CID 118735896) is 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is COc1cccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The InChIKey is VHBINZCPSDPCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-24-15-7-3-5-13(11-15)19-9-8-16(18-17(19)21)12-4-2-6-14(10-12)20(22)23/h2-8,10-11H,9H2,1H3,(H,18,21).
What are the key properties of 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one has a molecular weight of 325.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 118735896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).