2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine

C13H13ClN4 — CID 174538934

IUPAC2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine
SMILES[H]/N=C(\c1ncccn1)C(CC)c1ccc(Cl)nc1
InChIInChI=1S/C13H13ClN4/c1-2-10(9-4-5-11(14)18-8-9)12(15)13-16-6-3-7-17-13/h3-8,10,15H,2H2,1H3/b15-12-
InChIKeyFPYJNLFTKZUOOD-QINSGFPZSA-N
MW260.73 g/mol
LogP3.09
Rot. Bonds4

About 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine

2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine (PubChem CID 174538934) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine
PubChem CID174538934
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine
SMILES[H]/N=C(\c1ncccn1)C(CC)c1ccc(Cl)nc1
InChIInChI=1S/C13H13ClN4/c1-2-10(9-4-5-11(14)18-8-9)12(15)13-16-6-3-7-17-13/h3-8,10,15H,2H2,1H3/b15-12-
InChIKeyFPYJNLFTKZUOOD-QINSGFPZSA-N
XLogP3.09
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-pentan-3-ylpyridine
CID 134459618
1-(4-chlorophenyl)-2-phenylbutan-1-imine
CID 143568831
(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
CID 55278839
3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90898568
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
1-(6-chloro-4-methyl-3-pyridinyl)-2-methylbutan-1-imine
CID 165125525
(1S)-1-(6-chloro-3-pyridinyl)butan-1-amine
CID 131097718
2-chloro-5-[(2S)-2-methylbutyl]pyridine
CID 56840075
2-(2-methylbutanimidoyl)pyridin-3-amine
CID 156796340
6-chloro-2-(6-chloro-3-pyridinyl)hexanoic acid
CID 58110161
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine (CID 174538934) is 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine is [H]/N=C(\c1ncccn1)C(CC)c1ccc(Cl)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine?
The InChIKey is FPYJNLFTKZUOOD-QINSGFPZSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-2-10(9-4-5-11(14)18-8-9)12(15)13-16-6-3-7-17-13/h3-8,10,15H,2H2,1H3/b15-12-.
What are the key properties of 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine?
2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine has a molecular weight of 260.73 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine is sourced from PubChem (CID 174538934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).