N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide

C13H19ClN4O — CID 82331231

IUPACN-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCCNc1ncc(Cl)cc1N
InChIInChI=1S/C13H19ClN4O/c1-9(2)6-12(19)16-4-3-5-17-13-11(15)7-10(14)8-18-13/h6-8H,3-5,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJDEVIVRHYQYPQR-UHFFFAOYSA-N
MW282.78 g/mol
LogP2.20
Rot. Bonds6

About N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide

N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide (PubChem CID 82331231) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide
PubChem CID82331231
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC NameN-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCCCNc1ncc(Cl)cc1N
InChIInChI=1S/C13H19ClN4O/c1-9(2)6-12(19)16-4-3-5-17-13-11(15)7-10(14)8-18-13/h6-8H,3-5,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJDEVIVRHYQYPQR-UHFFFAOYSA-N
XLogP2.20
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-5-chloro-2-pyridinyl)amino]butan-1-ol
CID 106840375
5-chloro-2-N-(3-methoxypropyl)pyridine-2,3-diamine
CID 79021479
5-chloro-2-N-(3-propoxypropyl)pyridine-2,3-diamine
CID 82942310
5-chloro-2-N-(2-methoxyethyl)pyridine-2,3-diamine
CID 79021487
5-chloro-2-N-(3-cyclopentylpropyl)pyridine-2,3-diamine
CID 106007206
2-[[(3-amino-5-chloro-2-pyridinyl)amino]methyl]-2-ethylbutan-1-ol
CID 106251512
1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 103455576
5-amino-6-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid
CID 81439673
N'-(3,5-dichloro-2-pyridinyl)propane-1,3-diamine
CID 14397361
3-amino-5-chloro-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
CID 140754648
(E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55735708
1-[3-[(3-amino-5-chloro-2-pyridinyl)amino]phenyl]ethanone
CID 82059562

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide?
The IUPAC name of N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide (CID 82331231) is N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCCCNc1ncc(Cl)cc1N.
What is the InChIKey of N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide?
The InChIKey is JDEVIVRHYQYPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-9(2)6-12(19)16-4-3-5-17-13-11(15)7-10(14)8-18-13/h6-8H,3-5,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide?
N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide has a molecular weight of 282.78 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-amino-5-chloro-2-pyridinyl)amino]propyl]-3-methylbut-2-enamide is sourced from PubChem (CID 82331231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).