5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one

C18H14Br2N2O2 — CID 21090138

IUPAC5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccccc2)ncn1Cc1ccc(Br)cc1
InChIInChI=1S/C18H14Br2N2O2/c19-15-8-6-13(7-9-15)10-22-12-21-17(16(20)18(22)23)24-11-14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyAYTXONIGBNOSPW-UHFFFAOYSA-N
MW450.13 g/mol
LogP4.40
Rot. Bonds5

About 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one

5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one (PubChem CID 21090138) has the molecular formula C18H14Br2N2O2 and a molecular weight of 450.13 g/mol. Its IUPAC name is 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
PubChem CID21090138
Molecular FormulaC18H14Br2N2O2
Molecular Weight450.13 g/mol
Exact Mass447.94
IUPAC Name5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccccc2)ncn1Cc1ccc(Br)cc1
InChIInChI=1S/C18H14Br2N2O2/c19-15-8-6-13(7-9-15)10-22-12-21-17(16(20)18(22)23)24-11-14-4-2-1-3-5-14/h1-9,12H,10-11H2
InChIKeyAYTXONIGBNOSPW-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.13
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 21089089
3-[[2-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089152
3-[[3-(2-Aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089157
3-[[3-(Aminomethyl)-2-fluorophenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089176
3-[[3-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089180
3-[[3-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
CID 21089181
6-[(4-Fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 21089188
6-[(4-Fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-one
CID 21089189
6-[(4-Fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089220
2-[3-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile
CID 21089281
3-Benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089335
3-Benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
CID 21089340

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one (CID 21090138) is 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one is O=c1c(Br)c(OCc2ccccc2)ncn1Cc1ccc(Br)cc1.
What is the InChIKey of 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one?
The InChIKey is AYTXONIGBNOSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N2O2/c19-15-8-6-13(7-9-15)10-22-12-21-17(16(20)18(22)23)24-11-14-4-2-1-3-5-14/h1-9,12H,10-11H2.
What are the key properties of 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one?
5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one has a molecular weight of 450.13 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one is sourced from PubChem (CID 21090138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).