5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one

C20H17F4N3O — CID 134291508

IUPAC5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)cc1C
InChIInChI=1S/C20H17F4N3O/c1-10-4-12(3)17(5-11(10)2)25-20-26-19(28)16(23)9-27(20)8-13-6-14(21)18(24)15(22)7-13/h4-7,9H,8H2,1-3H3,(H,25,26,28)
InChIKeyNJJLPCOZCMRMNF-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.52
Rot. Bonds4

About 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one

5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one (PubChem CID 134291508) has the molecular formula C20H17F4N3O and a molecular weight of 391.37 g/mol. Its IUPAC name is 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
PubChem CID134291508
Molecular FormulaC20H17F4N3O
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)cc1C
InChIInChI=1S/C20H17F4N3O/c1-10-4-12(3)17(5-11(10)2)25-20-26-19(28)16(23)9-27(20)8-13-6-14(21)18(24)15(22)7-13/h4-7,9H,8H2,1-3H3,(H,25,26,28)
InChIKeyNJJLPCOZCMRMNF-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The IUPAC name of 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one (CID 134291508) is 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The canonical SMILES for 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one is Cc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)cc1C.
What is the InChIKey of 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The InChIKey is NJJLPCOZCMRMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O/c1-10-4-12(3)17(5-11(10)2)25-20-26-19(28)16(23)9-27(20)8-13-6-14(21)18(24)15(22)7-13/h4-7,9H,8H2,1-3H3,(H,25,26,28).
What are the key properties of 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one has a molecular weight of 391.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one is sourced from PubChem (CID 134291508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).