5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

C13H13N3O4 — CID 3598170

IUPAC5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-7-11(8(2)17)12(15-13(18)14-7)9-3-5-10(6-4-9)16(19)20/h3-6,12H,1-2H3,(H2,14,15,18)
InChIKeyCGBIEZDNVQGLCF-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.81
Rot. Bonds3

About 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 3598170) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID3598170
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-7-11(8(2)17)12(15-13(18)14-7)9-3-5-10(6-4-9)16(19)20/h3-6,12H,1-2H3,(H2,14,15,18)
InChIKeyCGBIEZDNVQGLCF-UHFFFAOYSA-N
XLogP1.81
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.81
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 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 3598170) is 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is CC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is CGBIEZDNVQGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7-11(8(2)17)12(15-13(18)14-7)9-3-5-10(6-4-9)16(19)20/h3-6,12H,1-2H3,(H2,14,15,18).
What are the key properties of 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 275.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 3598170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).