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

C19H15BrF3N3O2 — CID 21089176

IUPAC3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESNCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1F
InChIInChI=1S/C19H15BrF3N3O2/c20-16-18(28-9-13-4-5-14(21)6-15(13)22)25-10-26(19(16)27)8-12-3-1-2-11(7-24)17(12)23/h1-6,10H,7-9,24H2
InChIKeyATZREEGWNYOBBM-UHFFFAOYSA-N
MW454.25 g/mol
LogP3.51
Rot. Bonds6

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

3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089176) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089176
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Name3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESNCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1F
InChIInChI=1S/C19H15BrF3N3O2/c20-16-18(28-9-13-4-5-14(21)6-15(13)22)25-10-26(19(16)27)8-12-3-1-2-11(7-24)17(12)23/h1-6,10H,7-9,24H2
InChIKeyATZREEGWNYOBBM-UHFFFAOYSA-N
XLogP3.51
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-(aminomethyl)benzyl)-3-bromo-4-(2,4-difluorobenzyloxy)-6-methylpyridin-2(1H)-one
CID 11155124
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-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}-N-methylbenzamide
CID 21089016
2-[2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
CID 21089063

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089176) is 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is NCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1F.
What is the InChIKey of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is ATZREEGWNYOBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c20-16-18(28-9-13-4-5-14(21)6-15(13)22)25-10-26(19(16)27)8-12-3-1-2-11(7-24)17(12)23/h1-6,10H,7-9,24H2.
What are the key properties of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 454.25 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).