3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

C17H15N3O4 — CID 118735901

IUPAC3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1
InChIInChI=1S/C17H15N3O4/c21-11-12-3-1-5-14(9-12)19-8-7-16(18-17(19)22)13-4-2-6-15(10-13)20(23)24/h1-7,9-10,21H,8,11H2,(H,18,22)
InChIKeyHVUGIZRCFCWDLB-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.66
Rot. Bonds4

About 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one

3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (PubChem CID 118735901) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
PubChem CID118735901
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1
InChIInChI=1S/C17H15N3O4/c21-11-12-3-1-5-14(9-12)19-8-7-16(18-17(19)22)13-4-2-6-15(10-13)20(23)24/h1-7,9-10,21H,8,11H2,(H,18,22)
InChIKeyHVUGIZRCFCWDLB-UHFFFAOYSA-N
XLogP2.66
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (CID 118735901) is 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1cccc(CO)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The InChIKey is HVUGIZRCFCWDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-11-12-3-1-5-14(9-12)19-8-7-16(18-17(19)22)13-4-2-6-15(10-13)20(23)24/h1-7,9-10,21H,8,11H2,(H,18,22).
What are the key properties of 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one has a molecular weight of 325.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 118735901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).