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

C17H15N3O4 — CID 118735898

IUPAC3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESCc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c(O)c1
InChIInChI=1S/C17H15N3O4/c1-11-5-6-15(16(21)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)
InChIKeyDSBSUTQTDUBKTI-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.18
Rot. Bonds3

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

3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (PubChem CID 118735898) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
PubChem CID118735898
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESCc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c(O)c1
InChIInChI=1S/C17H15N3O4/c1-11-5-6-15(16(21)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)
InChIKeyDSBSUTQTDUBKTI-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

CID 161930
CID 161930
CID 915709
CID 915709
CID 118735899
CID 118735899
CID 21184782
CID 21184782
CID 118735894
CID 118735894
CID 46226884
CID 46226884
CID 46226885
CID 46226885
CID 118735914
CID 118735914
CID 118735920
CID 118735920
CID 118735926
CID 118735926
CID 10263767
CID 10263767
CID 1299871
CID 1299871

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (CID 118735898) is 3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is Cc1ccc(N2CC=C(c3cccc([N+](=O)[O-])c3)NC2=O)c(O)c1.
What is the InChIKey of 3-(2-hydroxy-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The InChIKey is DSBSUTQTDUBKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-11-5-6-15(16(21)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-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
3-(2-hydroxy-4-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-4-methylphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 118735898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).