5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one

C20H18BrF2N3O — CID 134291184

IUPAC5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(Br)cn2Cc2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C20H18BrF2N3O/c1-11-4-13(3)18(5-12(11)2)24-20-25-19(27)17(21)10-26(20)9-14-6-15(22)8-16(23)7-14/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyGRFIWFCPIYXMCT-UHFFFAOYSA-N
MW434.28 g/mol
LogP5.00
Rot. Bonds4

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

5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one (PubChem CID 134291184) has the molecular formula C20H18BrF2N3O and a molecular weight of 434.28 g/mol. Its IUPAC name is 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
PubChem CID134291184
Molecular FormulaC20H18BrF2N3O
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Name5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(Br)cn2Cc2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C20H18BrF2N3O/c1-11-4-13(3)18(5-12(11)2)24-20-25-19(27)17(21)10-26(20)9-14-6-15(22)8-16(23)7-14/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyGRFIWFCPIYXMCT-UHFFFAOYSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.28
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The IUPAC name of 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one (CID 134291184) is 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The canonical SMILES for 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one is Cc1cc(C)c(Nc2nc(=O)c(Br)cn2Cc2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The InChIKey is GRFIWFCPIYXMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O/c1-11-4-13(3)18(5-12(11)2)24-20-25-19(27)17(21)10-26(20)9-14-6-15(22)8-16(23)7-14/h4-8,10H,9H2,1-3H3,(H,24,25,27).
What are the key properties of 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one has a molecular weight of 434.28 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3,5-difluorophenyl)methyl]-2-(2,4,5-trimethylanilino)pyrimidin-4-one is sourced from PubChem (CID 134291184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).