methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate

C12H10BrN3O2 — CID 116646647

IUPACmethyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(Br)c2)nc1N
InChIInChI=1S/C12H10BrN3O2/c1-18-12(17)9-6-15-11(16-10(9)14)7-3-2-4-8(13)5-7/h2-6H,1H3,(H2,14,15,16)
InChIKeyFWHIXSQOBGUISO-UHFFFAOYSA-N
MW308.14 g/mol
LogP2.27
Rot. Bonds2

About methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate

methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate (PubChem CID 116646647) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
PubChem CID116646647
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Namemethyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cccc(Br)c2)nc1N
InChIInChI=1S/C12H10BrN3O2/c1-18-12(17)9-6-15-11(16-10(9)14)7-3-2-4-8(13)5-7/h2-6H,1H3,(H2,14,15,16)
InChIKeyFWHIXSQOBGUISO-UHFFFAOYSA-N
XLogP2.27
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-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

methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
CID 116865037
4-amino-2-(3-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 83567298
methyl 4-amino-2-(2-methoxyphenyl)pyrimidine-5-carboxylate
CID 116646649
methyl 4-amino-2-(2-bromo-3,4-difluorophenyl)pyrimidine-5-carboxylate
CID 107541127
4-amino-2-(3-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 83567185
methyl 4-chloro-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169042
methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
CID 116862374
methyl 3-(3-bromophenyl)pyridine-2-carboxylate
CID 102538275
methyl 6-(3-bromophenyl)-2-ethylpyridine-3-carboxylate
CID 134280333
ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate
CID 114331281
1-bromo-3-chlorobenzene;methyl 4-amino-5,6-dichloropyridine-3-carboxylate
CID 174499847
4-amino-2-(3-ethoxyphenyl)-N-propan-2-ylpyrimidine-5-carboxamide
CID 83567312

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate (CID 116646647) is methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(-c2cccc(Br)c2)nc1N.
What is the InChIKey of methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate?
The InChIKey is FWHIXSQOBGUISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-18-12(17)9-6-15-11(16-10(9)14)7-3-2-4-8(13)5-7/h2-6H,1H3,(H2,14,15,16).
What are the key properties of methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate?
methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate has a molecular weight of 308.14 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116646647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).