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

C18H9F7N4O3 — CID 161257616

IUPAC5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H9F7N4O3/c19-9-2-4-10(5-3-9)28-15(27-14(18(23,24)25)13(26)16(28)30)11-6-1-8(17(20,21)22)7-12(11)29(31)32/h1-7H,26H2
InChIKeyVCDCDPXMFHLOQS-UHFFFAOYSA-N
MW462.28 g/mol
LogP4.57
Rot. Bonds3

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

5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 161257616) has the molecular formula C18H9F7N4O3 and a molecular weight of 462.28 g/mol. Its IUPAC name is 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID161257616
Molecular FormulaC18H9F7N4O3
Molecular Weight462.28 g/mol
Exact Mass462.06
IUPAC Name5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H9F7N4O3/c19-9-2-4-10(5-3-9)28-15(27-14(18(23,24)25)13(26)16(28)30)11-6-1-8(17(20,21)22)7-12(11)29(31)32/h1-7H,26H2
InChIKeyVCDCDPXMFHLOQS-UHFFFAOYSA-N
XLogP4.57
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 54.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 161257616) is 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is VCDCDPXMFHLOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N4O3/c19-9-2-4-10(5-3-9)28-15(27-14(18(23,24)25)13(26)16(28)30)11-6-1-8(17(20,21)22)7-12(11)29(31)32/h1-7H,26H2.
What are the key properties of 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 462.28 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 161257616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).