2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile

C21H17BrClN3O — CID 3317609

IUPAC2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile
SMILESCCOc1ccc(Br)cc1-c1c(C)c(-c2ccc(Cl)cc2)nc(N)c1C#N
InChIInChI=1S/C21H17BrClN3O/c1-3-27-18-9-6-14(22)10-16(18)19-12(2)20(26-21(25)17(19)11-24)13-4-7-15(23)8-5-13/h4-10H,3H2,1-2H3,(H2,25,26)
InChIKeyXJBLOESPWQFRDQ-UHFFFAOYSA-N
MW442.74 g/mol
LogP5.99
Rot. Bonds4

About 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile

2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile (PubChem CID 3317609) has the molecular formula C21H17BrClN3O and a molecular weight of 442.74 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile
PubChem CID3317609
Molecular FormulaC21H17BrClN3O
Molecular Weight442.74 g/mol
Exact Mass441.02
IUPAC Name2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile
SMILESCCOc1ccc(Br)cc1-c1c(C)c(-c2ccc(Cl)cc2)nc(N)c1C#N
InChIInChI=1S/C21H17BrClN3O/c1-3-27-18-9-6-14(22)10-16(18)19-12(2)20(26-21(25)17(19)11-24)13-4-7-15(23)8-5-13/h4-10H,3H2,1-2H3,(H2,25,26)
InChIKeyXJBLOESPWQFRDQ-UHFFFAOYSA-N
XLogP5.99
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-(4-bromophenyl)-4-(4-ethoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3341395
2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-chlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3326018
2-amino-6-(4-chlorophenyl)-4-(2,5-difluorophenyl)-5-methylpyridine-3-carbonitrile
CID 3317750
2-amino-6-(4-chlorophenyl)-5-methyl-4-(2-methylphenyl)pyridine-3-carbonitrile
CID 3313312
2-amino-6-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)-5-methylpyridine-3-carbonitrile
CID 3346636
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-4-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3308725
2-amino-6-(4-bromophenyl)-4-(4-hexoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3343274
2-amino-6-(4-chlorophenyl)-5-methyl-4-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 3313314
2-amino-6-(4-bromophenyl)-4-(4-ethoxy-3-methoxyphenyl)pyridine-3-carbonitrile
CID 3395714
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile (CID 3317609) is 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile is CCOc1ccc(Br)cc1-c1c(C)c(-c2ccc(Cl)cc2)nc(N)c1C#N.
What is the InChIKey of 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile?
The InChIKey is XJBLOESPWQFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3O/c1-3-27-18-9-6-14(22)10-16(18)19-12(2)20(26-21(25)17(19)11-24)13-4-7-15(23)8-5-13/h4-10H,3H2,1-2H3,(H2,25,26).
What are the key properties of 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile?
2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile has a molecular weight of 442.74 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-ethoxyphenyl)-6-(4-chlorophenyl)-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 3317609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).