2-chloro-6-(methylamino)-7,9-dihydropurin-8-one

C6H6ClN5O — CID 129157916

IUPAC2-chloro-6-(methylamino)-7,9-dihydropurin-8-one
SMILESCNc1nc(Cl)nc2[nH]c(=O)[nH]c12
InChIInChI=1S/C6H6ClN5O/c1-8-3-2-4(11-5(7)10-3)12-6(13)9-2/h1H3,(H3,8,9,10,11,12,13)
InChIKeyJWPCOUKTKDXSRW-UHFFFAOYSA-N
MW199.60 g/mol
LogP0.34
Rot. Bonds1

About 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one

2-chloro-6-(methylamino)-7,9-dihydropurin-8-one (PubChem CID 129157916) has the molecular formula C6H6ClN5O and a molecular weight of 199.60 g/mol. Its IUPAC name is 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2-chloro-6-(methylamino)-7,9-dihydropurin-8-one
PubChem CID129157916
Molecular FormulaC6H6ClN5O
Molecular Weight199.60 g/mol
Exact Mass199.03
IUPAC Name2-chloro-6-(methylamino)-7,9-dihydropurin-8-one
SMILESCNc1nc(Cl)nc2[nH]c(=O)[nH]c12
InChIInChI=1S/C6H6ClN5O/c1-8-3-2-4(11-5(7)10-3)12-6(13)9-2/h1H3,(H3,8,9,10,11,12,13)
InChIKeyJWPCOUKTKDXSRW-UHFFFAOYSA-N
XLogP0.34
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one?
The IUPAC name of 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one (CID 129157916) is 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one.
What is the SMILES notation for 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one?
The canonical SMILES for 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one is CNc1nc(Cl)nc2[nH]c(=O)[nH]c12.
What is the InChIKey of 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one?
The InChIKey is JWPCOUKTKDXSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN5O/c1-8-3-2-4(11-5(7)10-3)12-6(13)9-2/h1H3,(H3,8,9,10,11,12,13).
What are the key properties of 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one?
2-chloro-6-(methylamino)-7,9-dihydropurin-8-one has a molecular weight of 199.60 g/mol, XLogP of 0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(methylamino)-7,9-dihydropurin-8-one is sourced from PubChem (CID 129157916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).