3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile

C13H10BrClN4 — CID 104507044

IUPAC3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile
SMILESCc1c(N)cnc(Nc2cc(C#N)ccc2Cl)c1Br
InChIInChI=1S/C13H10BrClN4/c1-7-10(17)6-18-13(12(7)14)19-11-4-8(5-16)2-3-9(11)15/h2-4,6H,17H2,1H3,(H,18,19)
InChIKeyBNDZJOJBIKNPNH-UHFFFAOYSA-N
MW337.61 g/mol
LogP4.00
Rot. Bonds2

About 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile

3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile (PubChem CID 104507044) has the molecular formula C13H10BrClN4 and a molecular weight of 337.61 g/mol. Its IUPAC name is 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile
PubChem CID104507044
Molecular FormulaC13H10BrClN4
Molecular Weight337.61 g/mol
Exact Mass335.98
IUPAC Name3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile
SMILESCc1c(N)cnc(Nc2cc(C#N)ccc2Cl)c1Br
InChIInChI=1S/C13H10BrClN4/c1-7-10(17)6-18-13(12(7)14)19-11-4-8(5-16)2-3-9(11)15/h2-4,6H,17H2,1H3,(H,18,19)
InChIKeyBNDZJOJBIKNPNH-UHFFFAOYSA-N
XLogP4.00
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-N-(2-chlorophenyl)-4-methylpyridine-2,5-diamine
CID 104506339
3-bromo-2-N-(2,5-dibromophenyl)-4-methylpyridine-2,5-diamine
CID 113420421
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile
CID 106747922
3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80991950
3-bromo-2-N-(2-fluoro-5-methylphenyl)-4-methylpyridine-2,5-diamine
CID 104506356
3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80970291
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 79917359
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
3-bromo-4-methyl-2-N-(2-propan-2-ylphenyl)pyridine-2,5-diamine
CID 104506309
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile?
The IUPAC name of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile (CID 104507044) is 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile is Cc1c(N)cnc(Nc2cc(C#N)ccc2Cl)c1Br.
What is the InChIKey of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile?
The InChIKey is BNDZJOJBIKNPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4/c1-7-10(17)6-18-13(12(7)14)19-11-4-8(5-16)2-3-9(11)15/h2-4,6H,17H2,1H3,(H,18,19).
What are the key properties of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile?
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile has a molecular weight of 337.61 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 104507044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).