5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine

C13H12BrClN2 — CID 66294911

IUPAC5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine
SMILESCc1ccc(Cc2ncc(Br)c(Cl)n2)cc1C
InChIInChI=1S/C13H12BrClN2/c1-8-3-4-10(5-9(8)2)6-12-16-7-11(14)13(15)17-12/h3-5,7H,6H2,1-2H3
InChIKeyBAGPFWXBNXDTMB-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.10
Rot. Bonds2

About 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine

5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine (PubChem CID 66294911) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine
PubChem CID66294911
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine
SMILESCc1ccc(Cc2ncc(Br)c(Cl)n2)cc1C
InChIInChI=1S/C13H12BrClN2/c1-8-3-4-10(5-9(8)2)6-12-16-7-11(14)13(15)17-12/h3-5,7H,6H2,1-2H3
InChIKeyBAGPFWXBNXDTMB-UHFFFAOYSA-N
XLogP4.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine (CID 66294911) is 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine is Cc1ccc(Cc2ncc(Br)c(Cl)n2)cc1C.
What is the InChIKey of 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine?
The InChIKey is BAGPFWXBNXDTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c1-8-3-4-10(5-9(8)2)6-12-16-7-11(14)13(15)17-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine?
5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine has a molecular weight of 311.61 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-[(3,4-dimethylphenyl)methyl]pyrimidine is sourced from PubChem (CID 66294911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).