3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

C12H6F6N4O3 — CID 161403694

IUPAC3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNn1c(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H6F6N4O3/c13-11(14,15)5-1-2-6(7(3-5)22(24)25)10-20-8(12(16,17)18)4-9(23)21(10)19/h1-4H,19H2
InChIKeyVUOGQZQXJPROJO-UHFFFAOYSA-N
MW368.19 g/mol
LogP2.57
Rot. Bonds2

About 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 161403694) has the molecular formula C12H6F6N4O3 and a molecular weight of 368.19 g/mol. Its IUPAC name is 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID161403694
Molecular FormulaC12H6F6N4O3
Molecular Weight368.19 g/mol
Exact Mass368.03
IUPAC Name3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNn1c(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H6F6N4O3/c13-11(14,15)5-1-2-6(7(3-5)22(24)25)10-20-8(12(16,17)18)4-9(23)21(10)19/h1-4H,19H2
InChIKeyVUOGQZQXJPROJO-UHFFFAOYSA-N
XLogP2.57
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2810974
3-(3-nitrophenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 172461250
5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 177376176
7-(3-Nitrophenyl)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one
CID 102339629
5-Amino-3-ethenyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 158294757
5-Amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 161257616
5-Amino-3-ethenyl-2-(4-methyl-2-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 161791475
5-Amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 162000781
5-Amino-3-[(4-methylphenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 172701399
5-Amino-3-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 172705617
5-Amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 172790633
2-methyl-3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274063

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 161403694) is 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is Nn1c(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is VUOGQZQXJPROJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N4O3/c13-11(14,15)5-1-2-6(7(3-5)22(24)25)10-20-8(12(16,17)18)4-9(23)21(10)19/h1-4H,19H2.
What are the key properties of 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 368.19 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 161403694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).