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

C14H10F6N4O3 — CID 158893213

IUPAC5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCn1c(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C14H10F6N4O3/c1-2-23-11(22-10(14(18,19)20)9(21)12(23)25)7-4-3-6(24(26)27)5-8(7)13(15,16)17/h3-5H,2,21H2,1H3
InChIKeyJEMOXRBABYMLJF-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.46
Rot. Bonds3

About 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 158893213) has the molecular formula C14H10F6N4O3 and a molecular weight of 396.25 g/mol. Its IUPAC name is 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID158893213
Molecular FormulaC14H10F6N4O3
Molecular Weight396.25 g/mol
Exact Mass396.07
IUPAC Name5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCn1c(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C14H10F6N4O3/c1-2-23-11(22-10(14(18,19)20)9(21)12(23)25)7-4-3-6(24(26)27)5-8(7)13(15,16)17/h3-5H,2,21H2,1H3
InChIKeyJEMOXRBABYMLJF-UHFFFAOYSA-N
XLogP3.46
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.46
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 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 158893213) is 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is CCn1c(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is JEMOXRBABYMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4O3/c1-2-23-11(22-10(14(18,19)20)9(21)12(23)25)7-4-3-6(24(26)27)5-8(7)13(15,16)17/h3-5H,2,21H2,1H3.
What are the key properties of 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 396.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-ethyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 158893213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).