3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

C17H15N3O4 — CID 118735899

IUPAC3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESCc1ccc(O)c(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIInChI=1S/C17H15N3O4/c1-11-5-6-16(21)15(9-11)19-8-7-14(18-17(19)22)12-3-2-4-13(10-12)20(23)24/h2-7,9-10,21H,8H2,1H3,(H,18,22)
InChIKeySOSQOXVLIUUHHC-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.18
Rot. Bonds3

About 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (PubChem CID 118735899) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
PubChem CID118735899
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESCc1ccc(O)c(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1
InChIInChI=1S/C17H15N3O4/c1-11-5-6-16(21)15(9-11)19-8-7-14(18-17(19)22)12-3-2-4-13(10-12)20(23)24/h2-7,9-10,21H,8H2,1H3,(H,18,22)
InChIKeySOSQOXVLIUUHHC-UHFFFAOYSA-N
XLogP3.18
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
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

Icilin
CID 161930
3-(2-Methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
CID 915709
N-(2-hydroxy 4-nitrophenyl) N'-(2-methylphenyl)urea
CID 22011319
3-(3-Hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
CID 118735894
3-(2-Hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
CID 118735898
Urea, 1-benzyl-3-(o-hydroxyphenyl)-
CID 200762
(2E)-N-(2-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5394296
1-(2,5-Dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 46226837
1-(3,5-Dimethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 46226853
1-(3-Ethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 46226884
3-(2-Hydroxyphenyl)-6-(4-nitrophenyl)-1,4-dihydropyrimidin-2-one
CID 118735914
3-(2-hydroxyphenyl)-5-(3-nitrophenyl)-1H-imidazol-2-one
CID 118735920

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (CID 118735899) is 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is Cc1ccc(O)c(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The InChIKey is SOSQOXVLIUUHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-11-5-6-16(21)15(9-11)19-8-7-14(18-17(19)22)12-3-2-4-13(10-12)20(23)24/h2-7,9-10,21H,8H2,1H3,(H,18,22).
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one has a molecular weight of 325.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 118735899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).