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

C19H9F9N4O3 — CID 139907628

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H9F9N4O3/c20-17(21,22)9-1-4-11(5-2-9)31-15(33)8-14(19(26,27)28)30-16(31)29-12-6-3-10(18(23,24)25)7-13(12)32(34)35/h1-8H,(H,29,30)
InChIKeyDYGFXOGHIHTCTA-UHFFFAOYSA-N
MW512.29 g/mol
LogP5.94
Rot. Bonds4

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

2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 139907628) has the molecular formula C19H9F9N4O3 and a molecular weight of 512.29 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID139907628
Molecular FormulaC19H9F9N4O3
Molecular Weight512.29 g/mol
Exact Mass512.05
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H9F9N4O3/c20-17(21,22)9-1-4-11(5-2-9)31-15(33)8-14(19(26,27)28)30-16(31)29-12-6-3-10(18(23,24)25)7-13(12)32(34)35/h1-8H,(H,29,30)
InChIKeyDYGFXOGHIHTCTA-UHFFFAOYSA-N
XLogP5.94
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.29
LogP ≤ 55.94
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-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 139907628) is 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is O=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is DYGFXOGHIHTCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F9N4O3/c20-17(21,22)9-1-4-11(5-2-9)31-15(33)8-14(19(26,27)28)30-16(31)29-12-6-3-10(18(23,24)25)7-13(12)32(34)35/h1-8H,(H,29,30).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 512.29 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 139907628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).