4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile

C12H8BrClN4 — CID 114003347

IUPAC4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2c(N)cncc2Br)c(Cl)c1
InChIInChI=1S/C12H8BrClN4/c13-8-5-17-6-10(16)12(8)18-11-2-1-7(4-15)3-9(11)14/h1-3,5-6H,16H2,(H,17,18)
InChIKeyYPWOCETYEOJHAZ-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.69
Rot. Bonds2

About 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile

4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile (PubChem CID 114003347) has the molecular formula C12H8BrClN4 and a molecular weight of 323.58 g/mol. Its IUPAC name is 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile
PubChem CID114003347
Molecular FormulaC12H8BrClN4
Molecular Weight323.58 g/mol
Exact Mass321.96
IUPAC Name4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2c(N)cncc2Br)c(Cl)c1
InChIInChI=1S/C12H8BrClN4/c13-8-5-17-6-10(16)12(8)18-11-2-1-7(4-15)3-9(11)14/h1-3,5-6H,16H2,(H,17,18)
InChIKeyYPWOCETYEOJHAZ-UHFFFAOYSA-N
XLogP3.69
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-5-bromo-4-pyridinyl)amino]-4-bromobenzonitrile
CID 114002435
4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003619
4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807041
5-bromo-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,4-diamine
CID 103517614
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
CID 63510761
5-bromo-4-N-(5-bromo-2-iodophenyl)pyridine-3,4-diamine
CID 114258679
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
4-[(5-amino-6-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003341
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile (CID 114003347) is 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile is N#Cc1ccc(Nc2c(N)cncc2Br)c(Cl)c1.
What is the InChIKey of 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile?
The InChIKey is YPWOCETYEOJHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN4/c13-8-5-17-6-10(16)12(8)18-11-2-1-7(4-15)3-9(11)14/h1-3,5-6H,16H2,(H,17,18).
What are the key properties of 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile?
4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile has a molecular weight of 323.58 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-bromo-4-pyridinyl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 114003347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).