ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate

C13H11BrClN3O2 — CID 102973426

IUPACethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cncc(Br)c2)nc1CCl
InChIInChI=1S/C13H11BrClN3O2/c1-2-20-13(19)10-7-17-12(18-11(10)4-15)8-3-9(14)6-16-5-8/h3,5-7H,2,4H2,1H3
InChIKeyHZIBTOGLYJDBLY-UHFFFAOYSA-N
MW356.61 g/mol
LogP3.22
Rot. Bonds4

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

ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate (PubChem CID 102973426) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
PubChem CID102973426
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Nameethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cncc(Br)c2)nc1CCl
InChIInChI=1S/C13H11BrClN3O2/c1-2-20-13(19)10-7-17-12(18-11(10)4-15)8-3-9(14)6-16-5-8/h3,5-7H,2,4H2,1H3
InChIKeyHZIBTOGLYJDBLY-UHFFFAOYSA-N
XLogP3.22
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethyl 4-(chloromethyl)-2-(furan-3-yl)pyrimidine-5-carboxylate
CID 102973339
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 4-(chloromethyl)-2-(1-methylimidazol-2-yl)pyrimidine-5-carboxylate
CID 102973448
ethyl 4-(chloromethyl)-2-(methylamino)pyrimidine-5-carboxylate
CID 102973317
ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate
CID 90353134
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
ethyl 4-(chloromethyl)-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 102973414
ethyl 4-(chloromethyl)-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102973418
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate (CID 102973426) is ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cncc(Br)c2)nc1CCl.
What is the InChIKey of ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?
The InChIKey is HZIBTOGLYJDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-2-20-13(19)10-7-17-12(18-11(10)4-15)8-3-9(14)6-16-5-8/h3,5-7H,2,4H2,1H3.
What are the key properties of ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate?
ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate has a molecular weight of 356.61 g/mol, XLogP of 3.22, 4 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-(chloromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).