4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine

C13H13ClN4 — CID 163716173

IUPAC4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine
SMILES[H]/N=C/c1c(NCc2ccccc2)cc(Cl)nc1N
InChIInChI=1S/C13H13ClN4/c14-12-6-11(10(7-15)13(16)18-12)17-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H3,16,17,18)/b15-7+
InChIKeyKNNJCTKLGSDZGN-VIZOYTHASA-N
MW260.73 g/mol
LogP2.93
Rot. Bonds4

About 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine

4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine (PubChem CID 163716173) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine
PubChem CID163716173
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine
SMILES[H]/N=C/c1c(NCc2ccccc2)cc(Cl)nc1N
InChIInChI=1S/C13H13ClN4/c14-12-6-11(10(7-15)13(16)18-12)17-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H3,16,17,18)/b15-7+
InChIKeyKNNJCTKLGSDZGN-VIZOYTHASA-N
XLogP2.93
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.93
H-Bond Donors ≤ 53
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

3-N-benzyl-6-chloro-1,2,4-triazine-3,5-diamine
CID 130708825
N-benzyl-6-chloro-4-iodopyridin-2-amine
CID 87184942
N-benzyl-2-chloro-7-fluoroquinolin-4-amine
CID 130992176
3-N-benzyl-6-bromopyridine-2,3-diamine
CID 121384108
N-benzyl-6-chloro-2-hydrazinylpyrimidin-4-amine
CID 77230922
1-N-benzyl-4-chloro-5-fluorobenzene-1,2-diamine
CID 66079323
N-benzyl-2-(chloromethyl)aniline
CID 15078992
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
N-[(4-amino-3-methanimidoylphenyl)methyl]-2-chloropyrimidin-4-amine
CID 163891313
2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352
N-benzyl-6-chloro-2-ethylpyrimidin-4-amine
CID 80935618
4-(2-benzylhydrazinyl)-6-chloropyrimidin-2-amine
CID 88594326

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine (CID 163716173) is 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine is [H]/N=C/c1c(NCc2ccccc2)cc(Cl)nc1N.
What is the InChIKey of 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine?
The InChIKey is KNNJCTKLGSDZGN-VIZOYTHASA-N. The full InChI is InChI=1S/C13H13ClN4/c14-12-6-11(10(7-15)13(16)18-12)17-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H3,16,17,18)/b15-7+.
What are the key properties of 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine?
4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine has a molecular weight of 260.73 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-chloro-3-methanimidoylpyridine-2,4-diamine is sourced from PubChem (CID 163716173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).