2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

C15H13F3N4O3 — CID 139907699

IUPAC2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2cc(C)c(C)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H13F3N4O3/c1-4-21-13(23)7-12(15(16,17)18)20-14(21)19-10-5-8(2)9(3)6-11(10)22(24)25/h4-7H,1H2,2-3H3,(H,19,20)
InChIKeyGCOHZPYFNBONFF-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.63
Rot. Bonds4

About 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one

2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907699) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907699
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=Cn1c(Nc2cc(C)c(C)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H13F3N4O3/c1-4-21-13(23)7-12(15(16,17)18)20-14(21)19-10-5-8(2)9(3)6-11(10)22(24)25/h4-7H,1H2,2-3H3,(H,19,20)
InChIKeyGCOHZPYFNBONFF-UHFFFAOYSA-N
XLogP3.63
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139907699) is 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is C=Cn1c(Nc2cc(C)c(C)cc2[N+](=O)[O-])nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is GCOHZPYFNBONFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c1-4-21-13(23)7-12(15(16,17)18)20-14(21)19-10-5-8(2)9(3)6-11(10)22(24)25/h4-7H,1H2,2-3H3,(H,19,20).
What are the key properties of 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one?
2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 354.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-nitroanilino)-3-ethenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).