ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate

C14H13BrN2O2 — CID 112751700

IUPACethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(Br)ccc2C)n1
InChIInChI=1S/C14H13BrN2O2/c1-3-19-14(18)12-6-7-16-13(17-12)11-8-10(15)5-4-9(11)2/h4-8H,3H2,1-2H3
InChIKeyDUMXZUBUSVVWCQ-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.39
Rot. Bonds3

About ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate

ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate (PubChem CID 112751700) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
PubChem CID112751700
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Nameethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(Br)ccc2C)n1
InChIInChI=1S/C14H13BrN2O2/c1-3-19-14(18)12-6-7-16-13(17-12)11-8-10(15)5-4-9(11)2/h4-8H,3H2,1-2H3
InChIKeyDUMXZUBUSVVWCQ-UHFFFAOYSA-N
XLogP3.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-ethyl-4-pyridinyl)pyrimidine-4-carboxylate
CID 114204873
ethyl 2-(3-methoxyphenyl)pyrimidine-4-carboxylate
CID 113341045
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
CID 174475566
ethyl 3-amino-2-(5-bromo-2-methylphenoxy)pyridine-4-carboxylate
CID 107285351
ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 11689277
ethyl 2-(2-aminoethenyl)pyrimidine-4-carboxylate
CID 146771474
1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901604
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 2-(5-bromo-2-methyl-N-propylanilino)-1,3-oxazole-4-carboxylate
CID 168985682
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
4-(5-bromo-2-methylphenyl)pyrimidine-2-carboxylic acid
CID 116899778
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate (CID 112751700) is ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate is CCOC(=O)c1ccnc(-c2cc(Br)ccc2C)n1.
What is the InChIKey of ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate?
The InChIKey is DUMXZUBUSVVWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-3-19-14(18)12-6-7-16-13(17-12)11-8-10(15)5-4-9(11)2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate?
ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate has a molecular weight of 321.17 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 112751700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).