2-chloro-1,9-dimethylpurin-6-one

C7H7ClN4O — CID 127263212

IUPAC2-chloro-1,9-dimethylpurin-6-one
SMILESCn1c(Cl)nc2c(ncn2C)c1=O
InChIInChI=1S/C7H7ClN4O/c1-11-3-9-4-5(11)10-7(8)12(2)6(4)13/h3H,1-2H3
InChIKeyIALPKTDYUAJXTF-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.32
Rot. Bonds

About 2-chloro-1,9-dimethylpurin-6-one

2-chloro-1,9-dimethylpurin-6-one (PubChem CID 127263212) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 g/mol. Its IUPAC name is 2-chloro-1,9-dimethylpurin-6-one.

Molecular Properties

Compound Name2-chloro-1,9-dimethylpurin-6-one
PubChem CID127263212
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name2-chloro-1,9-dimethylpurin-6-one
SMILESCn1c(Cl)nc2c(ncn2C)c1=O
InChIInChI=1S/C7H7ClN4O/c1-11-3-9-4-5(11)10-7(8)12(2)6(4)13/h3H,1-2H3
InChIKeyIALPKTDYUAJXTF-UHFFFAOYSA-N
XLogP0.32
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,9-dimethylpurin-6-one?
The IUPAC name of 2-chloro-1,9-dimethylpurin-6-one (CID 127263212) is 2-chloro-1,9-dimethylpurin-6-one.
What is the SMILES notation for 2-chloro-1,9-dimethylpurin-6-one?
The canonical SMILES for 2-chloro-1,9-dimethylpurin-6-one is Cn1c(Cl)nc2c(ncn2C)c1=O.
What is the InChIKey of 2-chloro-1,9-dimethylpurin-6-one?
The InChIKey is IALPKTDYUAJXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c1-11-3-9-4-5(11)10-7(8)12(2)6(4)13/h3H,1-2H3.
What are the key properties of 2-chloro-1,9-dimethylpurin-6-one?
2-chloro-1,9-dimethylpurin-6-one has a molecular weight of 198.61 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,9-dimethylpurin-6-one is sourced from PubChem (CID 127263212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).