3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one

C12H13N3O3 — CID 2831696

IUPAC3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2)NC(=O)N1C
InChIInChI=1S/C12H13N3O3/c1-8-11(15(17)18)10(13-12(16)14(8)2)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,13,16)
InChIKeyWWSRVSLYAAVSEL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.89
Rot. Bonds2

About 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one

3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one (PubChem CID 2831696) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
PubChem CID2831696
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2)NC(=O)N1C
InChIInChI=1S/C12H13N3O3/c1-8-11(15(17)18)10(13-12(16)14(8)2)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,13,16)
InChIKeyWWSRVSLYAAVSEL-UHFFFAOYSA-N
XLogP1.89
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one (CID 2831696) is 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one is CC1=C([N+](=O)[O-])C(c2ccccc2)NC(=O)N1C.
What is the InChIKey of 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one?
The InChIKey is WWSRVSLYAAVSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-11(15(17)18)10(13-12(16)14(8)2)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,13,16).
What are the key properties of 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one?
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one has a molecular weight of 247.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 2831696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).