4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile

C14H13BrN4O — CID 107787248

IUPAC4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile
SMILESCCOc1nc(Nc2ccc(C#N)cc2Br)ccc1N
InChIInChI=1S/C14H13BrN4O/c1-2-20-14-11(17)4-6-13(19-14)18-12-5-3-9(8-16)7-10(12)15/h3-7H,2,17H2,1H3,(H,18,19)
InChIKeyNMLHMCRXECPLPT-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.44
Rot. Bonds4

About 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile

4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile (PubChem CID 107787248) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile
PubChem CID107787248
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile
SMILESCCOc1nc(Nc2ccc(C#N)cc2Br)ccc1N
InChIInChI=1S/C14H13BrN4O/c1-2-20-14-11(17)4-6-13(19-14)18-12-5-3-9(8-16)7-10(12)15/h3-7H,2,17H2,1H3,(H,18,19)
InChIKeyNMLHMCRXECPLPT-UHFFFAOYSA-N
XLogP3.44
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-amino-6-propoxy-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807065
2-N-(2,4-dibromophenyl)-6-propoxypyridine-2,5-diamine
CID 63402975
4-[(6-amino-2-pyridinyl)amino]-3-bromobenzonitrile
CID 114002267
4-(4-amino-3-propoxyanilino)-3-bromobenzonitrile
CID 107787305
2-N-(2-bromo-6-fluorophenyl)-6-ethoxypyridine-2,5-diamine
CID 107596678
2-N-(2-bromo-4-fluorophenyl)-6-(2-methylpropoxy)pyridine-2,5-diamine
CID 43261741
2-N-(2-bromo-4-fluorophenyl)-6-(cyclopropylmethoxy)pyridine-2,5-diamine
CID 43261742
3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
methyl 5-amino-6-(2-bromo-4-cyanoanilino)pyridine-2-carboxylate
CID 107793040
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107795168

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile (CID 107787248) is 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile is CCOc1nc(Nc2ccc(C#N)cc2Br)ccc1N.
What is the InChIKey of 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile?
The InChIKey is NMLHMCRXECPLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-2-20-14-11(17)4-6-13(19-14)18-12-5-3-9(8-16)7-10(12)15/h3-7H,2,17H2,1H3,(H,18,19).
What are the key properties of 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile?
4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-ethoxy-2-pyridinyl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 107787248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).