4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde

C13H10BrClN2O3 — CID 103523979

IUPAC4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde
SMILESCOc1ccc(-c2ncnc(Cl)c2C=O)c(OC)c1Br
InChIInChI=1S/C13H10BrClN2O3/c1-19-9-4-3-7(12(20-2)10(9)14)11-8(5-18)13(15)17-6-16-11/h3-6H,1-2H3
InChIKeyXCAFPFYHSMLGNX-UHFFFAOYSA-N
MW357.59 g/mol
LogP3.39
Rot. Bonds4

About 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde

4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde (PubChem CID 103523979) has the molecular formula C13H10BrClN2O3 and a molecular weight of 357.59 g/mol. Its IUPAC name is 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde
PubChem CID103523979
Molecular FormulaC13H10BrClN2O3
Molecular Weight357.59 g/mol
Exact Mass355.96
IUPAC Name4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde
SMILESCOc1ccc(-c2ncnc(Cl)c2C=O)c(OC)c1Br
InChIInChI=1S/C13H10BrClN2O3/c1-19-9-4-3-7(12(20-2)10(9)14)11-8(5-18)13(15)17-6-16-11/h3-6H,1-2H3
InChIKeyXCAFPFYHSMLGNX-UHFFFAOYSA-N
XLogP3.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-(2,6-dimethoxyphenyl)pyrimidine-5-carbaldehyde
CID 116811180
4-chloro-6-(2-methoxy-4,6-dimethylphenyl)pyrimidine-5-carbaldehyde
CID 106681400
2-bromo-3,6-dimethoxybenzaldehyde
CID 11356987
2-(3-bromo-2,4-dimethoxyphenyl)-6-chloro-3-nitropyridine
CID 103523989
5-(3-bromo-2,4-dimethoxyphenyl)pyridine-3-carbaldehyde
CID 103523707
4-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzaldehyde
CID 103523706
3-chloro-8-methoxyisoquinoline-4-carbaldehyde
CID 131699932
4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde
CID 66366723
6-chloro-5-methoxypyrimidine-4-carbaldehyde
CID 126603921
3-chloro-2,6-dimethoxybenzaldehyde
CID 15414486
6-chloro-2,3-dimethoxybenzaldehyde
CID 19389247
4-chloro-5-methoxy-6-(2-methoxy-3,4-dimethylphenyl)pyrimidine
CID 103434429

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde (CID 103523979) is 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde is COc1ccc(-c2ncnc(Cl)c2C=O)c(OC)c1Br.
What is the InChIKey of 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is XCAFPFYHSMLGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3/c1-19-9-4-3-7(12(20-2)10(9)14)11-8(5-18)13(15)17-6-16-11/h3-6H,1-2H3.
What are the key properties of 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde?
4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 357.59 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 103523979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).