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

C17H15N3O4 — CID 118735900

IUPAC3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO
InChIInChI=1S/C17H15N3O4/c21-11-13-4-1-2-7-16(13)19-9-8-15(18-17(19)22)12-5-3-6-14(10-12)20(23)24/h1-8,10,21H,9,11H2,(H,18,22)
InChIKeyBVJGNDZMKADVPL-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.66
Rot. Bonds4

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

3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (PubChem CID 118735900) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
PubChem CID118735900
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO
InChIInChI=1S/C17H15N3O4/c21-11-13-4-1-2-7-16(13)19-9-8-15(18-17(19)22)12-5-3-6-14(10-12)20(23)24/h1-8,10,21H,9,11H2,(H,18,22)
InChIKeyBVJGNDZMKADVPL-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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Related Compounds

CID 161930
CID 161930
CID 4658465
CID 4658465
CID 311044
CID 311044
CID 2728476
CID 2728476
CID 118735894
CID 118735894
CID 110877153
CID 110877153
CID 4550519
CID 4550519
CID 118735895
CID 118735895
CID 118735901
CID 118735901
CID 118735927
CID 118735927
CID 97038667
CID 97038667
CID 127047217
CID 127047217

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one (CID 118735900) is 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
The InChIKey is BVJGNDZMKADVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-11-13-4-1-2-7-16(13)19-9-8-15(18-17(19)22)12-5-3-6-14(10-12)20(23)24/h1-8,10,21H,9,11H2,(H,18,22).
What are the key properties of 3-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one?
3-[2-(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-[2-(hydroxymethyl)phenyl]-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 118735900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).