ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate

C14H12BrClN2O2 — CID 67125220

IUPACethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CBr)nc1-c1ccccc1Cl
InChIInChI=1S/C14H12BrClN2O2/c1-2-20-14(19)10-8-17-12(7-15)18-13(10)9-5-3-4-6-11(9)16/h3-6,8H,2,7H2,1H3
InChIKeyUBKBHQFTHFPCKK-UHFFFAOYSA-N
MW355.62 g/mol
LogP3.87
Rot. Bonds4

About ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate

ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate (PubChem CID 67125220) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate
PubChem CID67125220
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Nameethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CBr)nc1-c1ccccc1Cl
InChIInChI=1S/C14H12BrClN2O2/c1-2-20-14(19)10-8-17-12(7-15)18-13(10)9-5-3-4-6-11(9)16/h3-6,8H,2,7H2,1H3
InChIKeyUBKBHQFTHFPCKK-UHFFFAOYSA-N
XLogP3.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598975
ethyl 4-(chloromethyl)-2-[(2-chlorophenyl)methyl]pyrimidine-5-carboxylate
CID 102973384
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666
ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 114213761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate (CID 67125220) is ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CBr)nc1-c1ccccc1Cl.
What is the InChIKey of ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate?
The InChIKey is UBKBHQFTHFPCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-2-20-14(19)10-8-17-12(7-15)18-13(10)9-5-3-4-6-11(9)16/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate?
ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate has a molecular weight of 355.62 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-4-(2-chlorophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 67125220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).