3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C20H18BrF2N3O2 — CID 21089177

IUPAC3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN)c1
InChIInChI=1S/C20H18BrF2N3O2/c1-12-25-19(28-11-15-5-6-16(22)8-17(15)23)18(21)20(27)26(12)10-14-4-2-3-13(7-14)9-24/h2-8H,9-11,24H2,1H3
InChIKeyRNVMOZTVPHXQJL-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.68
Rot. Bonds6

About 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089177) has the molecular formula C20H18BrF2N3O2 and a molecular weight of 450.28 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089177
Molecular FormulaC20H18BrF2N3O2
Molecular Weight450.28 g/mol
Exact Mass449.06
IUPAC Name3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN)c1
InChIInChI=1S/C20H18BrF2N3O2/c1-12-25-19(28-11-15-5-6-16(22)8-17(15)23)18(21)20(27)26(12)10-14-4-2-3-13(7-14)9-24/h2-8H,9-11,24H2,1H3
InChIKeyRNVMOZTVPHXQJL-UHFFFAOYSA-N
XLogP3.68
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-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

Related Compounds

1-(3-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11155124
3-bromo-4-(2,4-difluorobenzyloxy)-1-(3-((dimethylamino)methyl)benzyl)-6-methylpyridin-2(1H)-one
CID 22050741
1-[3-(2-Aminoethyl)benzyl]-3-bromo-4-(2,4-difluorobenzyloxy)-1h-pyridin-2-one
CID 11224700
1-[[3-(Aminomethyl)phenyl]methyl]-3-bromo-4-[(4-fluorophenyl)methoxy]pyridin-2-one
CID 11304612
1-[[3-(Aminomethyl)phenyl]methyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 11305095
3-Bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(methylaminomethyl)phenyl]methyl]pyridin-2-one
CID 11305453
1-(3-Aminomethyl-2-fluorobenzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-1H-pyridin-2-one
CID 11419627
3-Bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(dimethylamino)methyl]phenyl]methyl]pyridin-2-one
CID 11454025
3-Bromo-4-[(2,4-difluorophenyl)methoxy]-1-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]pyridin-2-one
CID 11465708
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
CID 11496706
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-(1-methylethyl)-2-phenyl-4(3H)-pyrimidinone
CID 11532159
4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
CID 11605367

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089177) is 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN)c1.
What is the InChIKey of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is RNVMOZTVPHXQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O2/c1-12-25-19(28-11-15-5-6-16(22)8-17(15)23)18(21)20(27)26(12)10-14-4-2-3-13(7-14)9-24/h2-8H,9-11,24H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 450.28 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).