methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate

C21H16BrN3O2 — CID 3345016

IUPACmethyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(-c3ccc(Br)cc3)nc(N)c2C#N)cc1
InChIInChI=1S/C21H16BrN3O2/c1-12-18(13-3-5-15(6-4-13)21(26)27-2)17(11-23)20(24)25-19(12)14-7-9-16(22)10-8-14/h3-10H,1-2H3,(H2,24,25)
InChIKeyUYVCELKMYREPAG-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.73
Rot. Bonds3

About methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate

methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate (PubChem CID 3345016) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
PubChem CID3345016
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Namemethyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(-c3ccc(Br)cc3)nc(N)c2C#N)cc1
InChIInChI=1S/C21H16BrN3O2/c1-12-18(13-3-5-15(6-4-13)21(26)27-2)17(11-23)20(24)25-19(12)14-7-9-16(22)10-8-14/h3-10H,1-2H3,(H2,24,25)
InChIKeyUYVCELKMYREPAG-UHFFFAOYSA-N
XLogP4.73
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
2-amino-4-(4-bromophenyl)-5-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 5172784
2-amino-6-(4-bromophenyl)-4-(4-ethylphenyl)-5-methylpyridine-3-carbonitrile
CID 3341400
2-amino-6-(4-bromophenyl)-4-(4-ethoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3341395
methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
CID 11428974
2-amino-6-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)-5-methylpyridine-3-carbonitrile
CID 3346636
2-amino-6-(4-bromophenyl)-4-(4-hexoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3343274
2-amino-5-methyl-6-(4-methylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5172953
methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate
CID 11611503
methyl 4-[(6R)-2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl]benzoate
CID 7731997
methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
CID 163934014
2-amino-6-(4-chlorophenyl)-5-methyl-4-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 3313314

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate (CID 3345016) is methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2c(C)c(-c3ccc(Br)cc3)nc(N)c2C#N)cc1.
What is the InChIKey of methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate?
The InChIKey is UYVCELKMYREPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c1-12-18(13-3-5-15(6-4-13)21(26)27-2)17(11-23)20(24)25-19(12)14-7-9-16(22)10-8-14/h3-10H,1-2H3,(H2,24,25).
What are the key properties of methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate?
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate has a molecular weight of 422.28 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate is sourced from PubChem (CID 3345016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).