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

C18H10F6N4O3 — CID 162000781

IUPAC5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccccc2)c1=O
InChIInChI=1S/C18H10F6N4O3/c19-17(20,21)9-6-7-11(12(8-9)28(30)31)15-26-14(18(22,23)24)13(25)16(29)27(15)10-4-2-1-3-5-10/h1-8H,25H2
InChIKeyYSEIDKUKIQUMRI-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.43
Rot. Bonds3

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

5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 162000781) has the molecular formula C18H10F6N4O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID162000781
Molecular FormulaC18H10F6N4O3
Molecular Weight444.29 g/mol
Exact Mass444.07
IUPAC Name5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccccc2)c1=O
InChIInChI=1S/C18H10F6N4O3/c19-17(20,21)9-6-7-11(12(8-9)28(30)31)15-26-14(18(22,23)24)13(25)16(29)27(15)10-4-2-1-3-5-10/h1-8H,25H2
InChIKeyYSEIDKUKIQUMRI-UHFFFAOYSA-N
XLogP4.43
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.43
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-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 162000781) is 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccccc2)c1=O.
What is the InChIKey of 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is YSEIDKUKIQUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4O3/c19-17(20,21)9-6-7-11(12(8-9)28(30)31)15-26-14(18(22,23)24)13(25)16(29)27(15)10-4-2-1-3-5-10/h1-8H,25H2.
What are the key properties of 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 444.29 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 162000781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).