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

C20H18BrF2N3O2 — CID 21089209

IUPAC3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1
InChIInChI=1S/C20H18BrF2N3O2/c1-12-25-19(28-11-15-6-7-16(22)8-17(15)23)18(21)20(27)26(12)10-14-4-2-13(9-24)3-5-14/h2-8H,9-11,24H2,1H3
InChIKeyPHNIAOUPJRBAKW-UHFFFAOYSA-N
MW450.28 g/mol
LogP3.68
Rot. Bonds6

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

3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089209) has the molecular formula C20H18BrF2N3O2 and a molecular weight of 450.28 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089209
Molecular FormulaC20H18BrF2N3O2
Molecular Weight450.28 g/mol
Exact Mass449.06
IUPAC Name3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1
InChIInChI=1S/C20H18BrF2N3O2/c1-12-25-19(28-11-15-6-7-16(22)8-17(15)23)18(21)20(27)26(12)10-14-4-2-13(9-24)3-5-14/h2-8H,9-11,24H2,1H3
InChIKeyPHNIAOUPJRBAKW-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089209) is 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1.
What is the InChIKey of 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is PHNIAOUPJRBAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O2/c1-12-25-19(28-11-15-6-7-16(22)8-17(15)23)18(21)20(27)26(12)10-14-4-2-13(9-24)3-5-14/h2-8H,9-11,24H2,1H3.
What are the key properties of 3-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[[4-(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-[[4-(aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).