methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate

C13H12BrN3O2 — CID 59113908

IUPACmethyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N)nc1-c1cc(Br)ccc1C
InChIInChI=1S/C13H12BrN3O2/c1-7-3-4-8(14)5-9(7)11-10(12(18)19-2)6-16-13(15)17-11/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyLWQGJHLMBHZNKB-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate

methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 59113908) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate
PubChem CID59113908
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Namemethyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N)nc1-c1cc(Br)ccc1C
InChIInChI=1S/C13H12BrN3O2/c1-7-3-4-8(14)5-9(7)11-10(12(18)19-2)6-16-13(15)17-11/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyLWQGJHLMBHZNKB-UHFFFAOYSA-N
XLogP2.58
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-bromopyrimidine-5-carboxylate
CID 131422856
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 15398885
methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
CID 116865037
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 3-amino-2-(5-bromo-2-methylphenoxy)pyridine-4-carboxylate
CID 107285352
methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate
CID 154848544
methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
CID 116646647
methyl 4-amino-8-bromo-5-methylquinoline-3-carboxylate
CID 102614908
methyl 2-amino-4-(methoxymethyl)pyrimidine-5-carboxylate
CID 14639204
methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate
CID 132502729
ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
CID 112751700
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate (CID 59113908) is methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N)nc1-c1cc(Br)ccc1C.
What is the InChIKey of methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is LWQGJHLMBHZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-7-3-4-8(14)5-9(7)11-10(12(18)19-2)6-16-13(15)17-11/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate?
methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(5-bromo-2-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59113908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).