2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide

C12H15ClN4O — CID 121272076

IUPAC2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide
SMILESCCC(Nc1cc(Cl)ncc1C#N)C(=O)N(C)C
InChIInChI=1S/C12H15ClN4O/c1-4-9(12(18)17(2)3)16-10-5-11(13)15-7-8(10)6-14/h5,7,9H,4H2,1-3H3,(H,15,16)
InChIKeyBZZNWNFLOCIYAG-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.89
Rot. Bonds4

About 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide

2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide (PubChem CID 121272076) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide
PubChem CID121272076
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide
SMILESCCC(Nc1cc(Cl)ncc1C#N)C(=O)N(C)C
InChIInChI=1S/C12H15ClN4O/c1-4-9(12(18)17(2)3)16-10-5-11(13)15-7-8(10)6-14/h5,7,9H,4H2,1-3H3,(H,15,16)
InChIKeyBZZNWNFLOCIYAG-UHFFFAOYSA-N
XLogP1.89
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide?
The IUPAC name of 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide (CID 121272076) is 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide.
What is the SMILES notation for 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide?
The canonical SMILES for 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide is CCC(Nc1cc(Cl)ncc1C#N)C(=O)N(C)C.
What is the InChIKey of 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide?
The InChIKey is BZZNWNFLOCIYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-4-9(12(18)17(2)3)16-10-5-11(13)15-7-8(10)6-14/h5,7,9H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide?
2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide has a molecular weight of 266.73 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-cyano-4-pyridinyl)amino]-N,N-dimethylbutanamide is sourced from PubChem (CID 121272076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).