5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one

C13H12Cl2N2O3 — CID 114583279

IUPAC5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(Cl)c(Cl)c2=O)cc1OC
InChIInChI=1S/C13H12Cl2N2O3/c1-19-9-4-3-8(5-10(9)20-2)6-17-7-16-12(15)11(14)13(17)18/h3-5,7H,6H2,1-2H3
InChIKeyCVZVZZSDRNQWBJ-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.62
Rot. Bonds4

About 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one

5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one (PubChem CID 114583279) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one
PubChem CID114583279
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(Cl)c(Cl)c2=O)cc1OC
InChIInChI=1S/C13H12Cl2N2O3/c1-19-9-4-3-8(5-10(9)20-2)6-17-7-16-12(15)11(14)13(17)18/h3-5,7H,6H2,1-2H3
InChIKeyCVZVZZSDRNQWBJ-UHFFFAOYSA-N
XLogP2.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
CID 114584029
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 13494111
6-chloro-3-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methoxypyrimidin-4-one
CID 114585203
5-(4-chlorophenyl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496776
5,6-dichloro-3-(2-methoxyethyl)pyrimidin-4-one
CID 114583146
5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole
CID 66151662
1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 62506051
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 7749360
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one (CID 114583279) is 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one is COc1ccc(Cn2cnc(Cl)c(Cl)c2=O)cc1OC.
What is the InChIKey of 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one?
The InChIKey is CVZVZZSDRNQWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-19-9-4-3-8(5-10(9)20-2)6-17-7-16-12(15)11(14)13(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one?
5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one has a molecular weight of 315.16 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).