2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine

C13H11ClN6 — CID 175967458

IUPAC2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine
SMILESCc1cccc(C=NNc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C13H11ClN6/c1-8-3-2-4-9(5-8)6-17-20-12-10-11(16-7-15-10)18-13(14)19-12/h2-7H,1H3,(H2,15,16,18,19,20)
InChIKeyNSAZTXHULUSTRI-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.76
Rot. Bonds3

About 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine

2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine (PubChem CID 175967458) has the molecular formula C13H11ClN6 and a molecular weight of 286.73 g/mol. Its IUPAC name is 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine
PubChem CID175967458
Molecular FormulaC13H11ClN6
Molecular Weight286.73 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine
SMILESCc1cccc(C=NNc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C13H11ClN6/c1-8-3-2-4-9(5-8)6-17-20-12-10-11(16-7-15-10)18-13(14)19-12/h2-7H,1H3,(H2,15,16,18,19,20)
InChIKeyNSAZTXHULUSTRI-UHFFFAOYSA-N
XLogP2.76
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-iodophenyl)methylideneamino]-7H-purin-6-amine
CID 68654089
2-chloro-N-[(E)-(3-methylphenyl)methylideneamino]-9-(pyridin-4-ylmethyl)purin-6-amine
CID 170775430
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624
2-[2-chloro-8-methyl-6-[2-[(3-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-1-phenylethanone
CID 175967421
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
CID 114261164
2-chloro-N-[1-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697603
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine (CID 175967458) is 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine is Cc1cccc(C=NNc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine?
The InChIKey is NSAZTXHULUSTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6/c1-8-3-2-4-9(5-8)6-17-20-12-10-11(16-7-15-10)18-13(14)19-12/h2-7H,1H3,(H2,15,16,18,19,20).
What are the key properties of 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine?
2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine has a molecular weight of 286.73 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methylphenyl)methylideneamino]-7H-purin-6-amine is sourced from PubChem (CID 175967458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).