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

C19H15F4N3O — CID 134291453

IUPAC2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1C
InChIInChI=1S/C19H15F4N3O/c1-10-4-3-5-16(11(10)2)24-19-25-18(27)15(22)9-26(19)8-12-6-13(20)17(23)14(21)7-12/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyDMOGSZOCIJSRBD-UHFFFAOYSA-N
MW377.34 g/mol
LogP4.21
Rot. Bonds4

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

2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291453) has the molecular formula C19H15F4N3O and a molecular weight of 377.34 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291453
Molecular FormulaC19H15F4N3O
Molecular Weight377.34 g/mol
Exact Mass377.12
IUPAC Name2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1C
InChIInChI=1S/C19H15F4N3O/c1-10-4-3-5-16(11(10)2)24-19-25-18(27)15(22)9-26(19)8-12-6-13(20)17(23)14(21)7-12/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyDMOGSZOCIJSRBD-UHFFFAOYSA-N
XLogP4.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 54.21
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 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291453) is 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1C.
What is the InChIKey of 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is DMOGSZOCIJSRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O/c1-10-4-3-5-16(11(10)2)24-19-25-18(27)15(22)9-26(19)8-12-6-13(20)17(23)14(21)7-12/h3-7,9H,8H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 377.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).