5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one

C21H19BrF3N3O2 — CID 11496706

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCc2ccc(F)cc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C21H19BrF3N3O2/c1-12(2)28-20(29)18(22)19(30-11-14-5-8-16(24)9-17(14)25)27-21(28)26-10-13-3-6-15(23)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeySBBTWBLLBGENSR-UHFFFAOYSA-N
MW482.30 g/mol
LogP5.20
Rot. Bonds7

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11496706) has the molecular formula C21H19BrF3N3O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
PubChem CID11496706
Molecular FormulaC21H19BrF3N3O2
Molecular Weight482.30 g/mol
Exact Mass481.06
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCc2ccc(F)cc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C21H19BrF3N3O2/c1-12(2)28-20(29)18(22)19(30-11-14-5-8-16(24)9-17(14)25)27-21(28)26-10-13-3-6-15(23)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,26,27)
InChIKeySBBTWBLLBGENSR-UHFFFAOYSA-N
XLogP5.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.30
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one (CID 11496706) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(NCc2ccc(F)cc2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is SBBTWBLLBGENSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O2/c1-12(2)28-20(29)18(22)19(30-11-14-5-8-16(24)9-17(14)25)27-21(28)26-10-13-3-6-15(23)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 482.30 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11496706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).