4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

C13H14FN3O3 — CID 603665

IUPAC4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2F)N(C)C(=O)N1C
InChIInChI=1S/C13H14FN3O3/c1-8-11(17(19)20)12(16(3)13(18)15(8)2)9-6-4-5-7-10(9)14/h4-7,12H,1-3H3
InChIKeyXVSMKRIYORRNHK-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.37
Rot. Bonds2

About 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (PubChem CID 603665) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
PubChem CID603665
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccccc2F)N(C)C(=O)N1C
InChIInChI=1S/C13H14FN3O3/c1-8-11(17(19)20)12(16(3)13(18)15(8)2)9-6-4-5-7-10(9)14/h4-7,12H,1-3H3
InChIKeyXVSMKRIYORRNHK-UHFFFAOYSA-N
XLogP2.37
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
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'}

Analyze 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The IUPAC name of 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (CID 603665) is 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.
What is the SMILES notation for 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The canonical SMILES for 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is CC1=C([N+](=O)[O-])C(c2ccccc2F)N(C)C(=O)N1C.
What is the InChIKey of 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The InChIKey is XVSMKRIYORRNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8-11(17(19)20)12(16(3)13(18)15(8)2)9-6-4-5-7-10(9)14/h4-7,12H,1-3H3.
What are the key properties of 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one has a molecular weight of 279.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is sourced from PubChem (CID 603665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).