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

C13H11ClN4 — CID 107807041

IUPAC4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2Cl)cc1N
InChIInChI=1S/C13H11ClN4/c1-8-7-17-13(5-11(8)16)18-12-3-2-9(6-15)4-10(12)14/h2-5,7H,1H3,(H3,16,17,18)
InChIKeyQWNCXGVOEHZPRQ-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.24
Rot. Bonds2

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

4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile (PubChem CID 107807041) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
PubChem CID107807041
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2Cl)cc1N
InChIInChI=1S/C13H11ClN4/c1-8-7-17-13(5-11(8)16)18-12-3-2-9(6-15)4-10(12)14/h2-5,7H,1H3,(H3,16,17,18)
InChIKeyQWNCXGVOEHZPRQ-UHFFFAOYSA-N
XLogP3.24
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile (CID 107807041) is 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile is Cc1cnc(Nc2ccc(C#N)cc2Cl)cc1N.
What is the InChIKey of 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
The InChIKey is QWNCXGVOEHZPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-8-7-17-13(5-11(8)16)18-12-3-2-9(6-15)4-10(12)14/h2-5,7H,1H3,(H3,16,17,18).
What are the key properties of 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 107807041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).