2-(3-chloroanilino)-1,7-dihydropurin-6-one

C11H8ClN5O — CID 135435079

IUPAC2-(3-chloroanilino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C11H8ClN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
InChIKeyGZSSIAWYAPMXAK-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.04
Rot. Bonds2

About 2-(3-chloroanilino)-1,7-dihydropurin-6-one

2-(3-chloroanilino)-1,7-dihydropurin-6-one (PubChem CID 135435079) has the molecular formula C11H8ClN5O and a molecular weight of 261.67 g/mol. Its IUPAC name is 2-(3-chloroanilino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(3-chloroanilino)-1,7-dihydropurin-6-one
PubChem CID135435079
Molecular FormulaC11H8ClN5O
Molecular Weight261.67 g/mol
Exact Mass261.04
IUPAC Name2-(3-chloroanilino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C11H8ClN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
InChIKeyGZSSIAWYAPMXAK-UHFFFAOYSA-N
XLogP2.04
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Arofylline
CID 166553
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-phenyl-
CID 1939378
N(2)-(3-trifluoromethylphenyl)guanine
CID 135435057
2-anilino-9-[4-(1-piperidyl)butyl]-1H-purin-6-one
CID 135476564
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
CID 135489188
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
CID 135497108
2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
CID 135497121
2-anilino-9-[4-(diallylamino)butyl]-1H-purin-6-one
CID 135499906
N-(3-chlorophenyl)-1H-imidazole-5-carboxamide
CID 5299205
9-Allyl-2-anilino-purin-6-ol
CID 135435444
N~4~-(4-chlorophenyl)-N~5~-methyl-1H-imidazole-4,5-dicarboxamide
CID 965336
1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione
CID 2822859

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(3-chloroanilino)-1,7-dihydropurin-6-one (CID 135435079) is 2-(3-chloroanilino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(3-chloroanilino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(3-chloroanilino)-1,7-dihydropurin-6-one is O=c1[nH]c(Nc2cccc(Cl)c2)nc2nc[nH]c12.
What is the InChIKey of 2-(3-chloroanilino)-1,7-dihydropurin-6-one?
The InChIKey is GZSSIAWYAPMXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18).
What are the key properties of 2-(3-chloroanilino)-1,7-dihydropurin-6-one?
2-(3-chloroanilino)-1,7-dihydropurin-6-one has a molecular weight of 261.67 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).