4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline

C15H11BrClN3O — CID 104504524

IUPAC4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
SMILESCOCc1nc(-c2cncc3ccccc23)nc(Cl)c1Br
InChIInChI=1S/C15H11BrClN3O/c1-21-8-12-13(16)14(17)20-15(19-12)11-7-18-6-9-4-2-3-5-10(9)11/h2-7H,8H2,1H3
InChIKeyXBVNYELINKVINL-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.25
Rot. Bonds3

About 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline

4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline (PubChem CID 104504524) has the molecular formula C15H11BrClN3O and a molecular weight of 364.63 g/mol. Its IUPAC name is 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline.

Molecular Properties

Compound Name4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
PubChem CID104504524
Molecular FormulaC15H11BrClN3O
Molecular Weight364.63 g/mol
Exact Mass362.98
IUPAC Name4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
SMILESCOCc1nc(-c2cncc3ccccc23)nc(Cl)c1Br
InChIInChI=1S/C15H11BrClN3O/c1-21-8-12-13(16)14(17)20-15(19-12)11-7-18-6-9-4-2-3-5-10(9)11/h2-7H,8H2,1H3
InChIKeyXBVNYELINKVINL-UHFFFAOYSA-N
XLogP4.25
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-chloro-6-(methoxymethyl)-2-naphthalen-1-ylpyrimidine
CID 66294471
5-bromo-4-chloro-6-ethyl-2-[2-(methoxymethyl)phenyl]pyrimidine
CID 66314007
5-bromo-4-chloro-2-[2-(methoxymethyl)phenyl]-6-propylpyrimidine
CID 66312435
4-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)isoquinoline
CID 104504513
5-bromo-4-chloro-6-(methoxymethyl)-2-(3-methylimidazol-4-yl)pyrimidine
CID 66311885
5-bromo-4-chloro-6-(methoxymethyl)-2-(4-propan-2-ylphenyl)pyrimidine
CID 66292223
5-bromo-2-isoquinolin-4-yl-6-methylpyrimidin-4-amine
CID 104504891
5-bromo-2-[(2-bromophenyl)methyl]-4-chloro-6-(methoxymethyl)pyrimidine
CID 66293853
5-bromo-4-chloro-2-(4-cyclopropylphenyl)-6-(methoxymethyl)pyrimidine
CID 79980390
2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine
CID 66292821
5-bromo-2-(3-chloro-2-fluorophenyl)-6-(methoxymethyl)pyrimidin-4-amine
CID 114488741

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
The IUPAC name of 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline (CID 104504524) is 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline.
What is the SMILES notation for 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
The canonical SMILES for 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline is COCc1nc(-c2cncc3ccccc23)nc(Cl)c1Br.
What is the InChIKey of 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
The InChIKey is XBVNYELINKVINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O/c1-21-8-12-13(16)14(17)20-15(19-12)11-7-18-6-9-4-2-3-5-10(9)11/h2-7H,8H2,1H3.
What are the key properties of 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline has a molecular weight of 364.63 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline is sourced from PubChem (CID 104504524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).