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

C11H8ClN5O — CID 86270775

IUPAC6-(2-chloroanilino)-1,7-dihydropurin-2-one
SMILESO=c1nc2nc[nH]c2c(Nc2ccccc2Cl)[nH]1
InChIInChI=1S/C11H8ClN5O/c12-6-3-1-2-4-7(6)15-10-8-9(14-5-13-8)16-11(18)17-10/h1-5H,(H3,13,14,15,16,17,18)
InChIKeyPCBOTTQROXKFLF-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.04
Rot. Bonds2

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

6-(2-chloroanilino)-1,7-dihydropurin-2-one (PubChem CID 86270775) has the molecular formula C11H8ClN5O and a molecular weight of 261.67 g/mol. Its IUPAC name is 6-(2-chloroanilino)-1,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-(2-chloroanilino)-1,7-dihydropurin-2-one
PubChem CID86270775
Molecular FormulaC11H8ClN5O
Molecular Weight261.67 g/mol
Exact Mass261.04
IUPAC Name6-(2-chloroanilino)-1,7-dihydropurin-2-one
SMILESO=c1nc2nc[nH]c2c(Nc2ccccc2Cl)[nH]1
InChIInChI=1S/C11H8ClN5O/c12-6-3-1-2-4-7(6)15-10-8-9(14-5-13-8)16-11(18)17-10/h1-5H,(H3,13,14,15,16,17,18)
InChIKeyPCBOTTQROXKFLF-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

2-N-(2-chlorophenyl)-6-N-quinolin-3-yl-7H-purine-2,6-diamine
CID 155809030
potassium 2-oxo-1,7-dihydropurin-6-olate
CID 170844848
6-amino-1,7-dihydropurin-2-one;hydrochloride
CID 67634855
5-chloro-N-phenyl-1H-imidazo[4,5-b]pyridin-7-amine
CID 14391780
N-(2-bromophenyl)-2-chloro-7H-purin-6-amine
CID 25168953
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135657664
2-(naphthalen-2-ylamino)-1,7-dihydropurin-6-one
CID 135435088
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
CID 135410329
6-(trifluoromethyl)-1,7-dihydropurin-2-one
CID 119082939
6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one
CID 156562890

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroanilino)-1,7-dihydropurin-2-one?
The IUPAC name of 6-(2-chloroanilino)-1,7-dihydropurin-2-one (CID 86270775) is 6-(2-chloroanilino)-1,7-dihydropurin-2-one.
What is the SMILES notation for 6-(2-chloroanilino)-1,7-dihydropurin-2-one?
The canonical SMILES for 6-(2-chloroanilino)-1,7-dihydropurin-2-one is O=c1nc2nc[nH]c2c(Nc2ccccc2Cl)[nH]1.
What is the InChIKey of 6-(2-chloroanilino)-1,7-dihydropurin-2-one?
The InChIKey is PCBOTTQROXKFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O/c12-6-3-1-2-4-7(6)15-10-8-9(14-5-13-8)16-11(18)17-10/h1-5H,(H3,13,14,15,16,17,18).
What are the key properties of 6-(2-chloroanilino)-1,7-dihydropurin-2-one?
6-(2-chloroanilino)-1,7-dihydropurin-2-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 6-(2-chloroanilino)-1,7-dihydropurin-2-one is sourced from PubChem (CID 86270775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).