6-chloro-2-methyl-7H-purine

C6H5ClN4 — CID 5408997

IUPAC6-chloro-2-methyl-7H-purine
SMILESCc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C6H5ClN4/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H,8,9,10,11)
InChIKeyKKTMNZXPLHVDBC-UHFFFAOYSA-N
MW168.59 g/mol
LogP1.31
Rot. Bonds

About 6-chloro-2-methyl-7H-purine

6-chloro-2-methyl-7H-purine (PubChem CID 5408997) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 6-chloro-2-methyl-7H-purine.

Molecular Properties

Compound Name6-chloro-2-methyl-7H-purine
PubChem CID5408997
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name6-chloro-2-methyl-7H-purine
SMILESCc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C6H5ClN4/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H,8,9,10,11)
InChIKeyKKTMNZXPLHVDBC-UHFFFAOYSA-N
XLogP1.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-7H-purine?
The IUPAC name of 6-chloro-2-methyl-7H-purine (CID 5408997) is 6-chloro-2-methyl-7H-purine.
What is the SMILES notation for 6-chloro-2-methyl-7H-purine?
The canonical SMILES for 6-chloro-2-methyl-7H-purine is Cc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of 6-chloro-2-methyl-7H-purine?
The InChIKey is KKTMNZXPLHVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H,8,9,10,11).
What are the key properties of 6-chloro-2-methyl-7H-purine?
6-chloro-2-methyl-7H-purine has a molecular weight of 168.59 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-7H-purine is sourced from PubChem (CID 5408997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).