ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate

C12H9BrClN3O2 — CID 114213781

IUPACethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cncc(Br)c2)nc1Cl
InChIInChI=1S/C12H9BrClN3O2/c1-2-19-12(18)9-6-16-11(17-10(9)14)7-3-8(13)5-15-4-7/h3-6H,2H2,1H3
InChIKeyLCZSBNABKJSLMX-UHFFFAOYSA-N
MW342.58 g/mol
LogP3.13
Rot. Bonds3

About ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate

ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate (PubChem CID 114213781) has the molecular formula C12H9BrClN3O2 and a molecular weight of 342.58 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
PubChem CID114213781
Molecular FormulaC12H9BrClN3O2
Molecular Weight342.58 g/mol
Exact Mass340.96
IUPAC Nameethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cncc(Br)c2)nc1Cl
InChIInChI=1S/C12H9BrClN3O2/c1-2-19-12(18)9-6-16-11(17-10(9)14)7-3-8(13)5-15-4-7/h3-6H,2H2,1H3
InChIKeyLCZSBNABKJSLMX-UHFFFAOYSA-N
XLogP3.13
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate
CID 90353134
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 114213771
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate
CID 114331281
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate (CID 114213781) is ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cncc(Br)c2)nc1Cl.
What is the InChIKey of ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate?
The InChIKey is LCZSBNABKJSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O2/c1-2-19-12(18)9-6-16-11(17-10(9)14)7-3-8(13)5-15-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate?
ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate has a molecular weight of 342.58 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 114213781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).