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

C18H10F6N4O3 — CID 139907603

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1
InChIInChI=1S/C18H10F6N4O3/c19-17(20,21)10-6-7-12(13(8-10)28(30)31)25-16-26-14(18(22,23)24)9-15(29)27(16)11-4-2-1-3-5-11/h1-9H,(H,25,26)
InChIKeyROSBJIBELLMRGK-UHFFFAOYSA-N
MW444.29 g/mol
LogP4.92
Rot. Bonds4

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

2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907603) has the molecular formula C18H10F6N4O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907603
Molecular FormulaC18H10F6N4O3
Molecular Weight444.29 g/mol
Exact Mass444.07
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1
InChIInChI=1S/C18H10F6N4O3/c19-17(20,21)10-6-7-12(13(8-10)28(30)31)25-16-26-14(18(22,23)24)9-15(29)27(16)11-4-2-1-3-5-11/h1-9H,(H,25,26)
InChIKeyROSBJIBELLMRGK-UHFFFAOYSA-N
XLogP4.92
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 54.92
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]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139907603) is 2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ROSBJIBELLMRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4O3/c19-17(20,21)10-6-7-12(13(8-10)28(30)31)25-16-26-14(18(22,23)24)9-15(29)27(16)11-4-2-1-3-5-11/h1-9H,(H,25,26).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[2-nitro-4-(trifluoromethyl)anilino]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 444.29 g/mol, XLogP of 4.92, 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]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).