3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one

C13H12BrClN2O2 — CID 114581792

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one
SMILESCOc1ccc(Br)c(Cn2c(C)nc(Cl)cc2=O)c1
InChIInChI=1S/C13H12BrClN2O2/c1-8-16-12(15)6-13(18)17(8)7-9-5-10(19-2)3-4-11(9)14/h3-6H,7H2,1-2H3
InChIKeyXITYVLCYNIAXBI-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.02
Rot. Bonds3

About 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one

3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one (PubChem CID 114581792) has the molecular formula C13H12BrClN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one
PubChem CID114581792
Molecular FormulaC13H12BrClN2O2
Molecular Weight343.61 g/mol
Exact Mass341.98
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one
SMILESCOc1ccc(Br)c(Cn2c(C)nc(Cl)cc2=O)c1
InChIInChI=1S/C13H12BrClN2O2/c1-8-16-12(15)6-13(18)17(8)7-9-5-10(19-2)3-4-11(9)14/h3-6H,7H2,1-2H3
InChIKeyXITYVLCYNIAXBI-UHFFFAOYSA-N
XLogP3.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 65325926
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-methylpyrimidin-4-one
CID 114857657
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
5-amino-3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 65324092
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780
3-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769907
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
1-[(2-bromo-5-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 65327229
4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide
CID 114581834
1-[(2-bromo-5-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 65326183

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one (CID 114581792) is 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one is COc1ccc(Br)c(Cn2c(C)nc(Cl)cc2=O)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one?
The InChIKey is XITYVLCYNIAXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2/c1-8-16-12(15)6-13(18)17(8)7-9-5-10(19-2)3-4-11(9)14/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one?
3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one has a molecular weight of 343.61 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).