5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C20H20BrFN2O2 — CID 143475182

IUPAC5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCOC1=CCCC(c2nc(C)c(Br)c(=O)n2CCc2ccccc2)=C1F
InChIInChI=1S/C20H20BrFN2O2/c1-13-17(21)20(25)24(12-11-14-7-4-3-5-8-14)19(23-13)15-9-6-10-16(26-2)18(15)22/h3-5,7-8,10H,6,9,11-12H2,1-2H3
InChIKeyOTAJEXQZWUNXBL-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.56
Rot. Bonds5

About 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 143475182) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID143475182
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCOC1=CCCC(c2nc(C)c(Br)c(=O)n2CCc2ccccc2)=C1F
InChIInChI=1S/C20H20BrFN2O2/c1-13-17(21)20(25)24(12-11-14-7-4-3-5-8-14)19(23-13)15-9-6-10-16(26-2)18(15)22/h3-5,7-8,10H,6,9,11-12H2,1-2H3
InChIKeyOTAJEXQZWUNXBL-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-benzylcyclopropyl)phenyl]-5-bromo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 71196154
2-(4-fluorophenyl)-5,6-dimethyl-3-(2-phenylethyl)pyrimidin-4-one
CID 46849277
2-(2-fluoro-3-methoxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)pyrimidin-4-one
CID 68929895
5-bromo-2-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 66307969
2-(2-hydroxyphenyl)-5-iodo-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712805
2-(2-methoxyphenyl)-3-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-one
CID 68934354
2-(2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-propan-2-yloxypyrimidin-4-one
CID 135712775
5-cyclopentyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712788
2-(2-methoxyphenyl)-5,5-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-quinazolin-4-one
CID 68933564
2-(3-benzyl-2-fluorophenyl)-5-(dimethylamino)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 174573403
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993
5-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidin-4-one
CID 66310934

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 143475182) is 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is COC1=CCCC(c2nc(C)c(Br)c(=O)n2CCc2ccccc2)=C1F.
What is the InChIKey of 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is OTAJEXQZWUNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-13-17(21)20(25)24(12-11-14-7-4-3-5-8-14)19(23-13)15-9-6-10-16(26-2)18(15)22/h3-5,7-8,10H,6,9,11-12H2,1-2H3.
What are the key properties of 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 419.29 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 143475182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).