7-benzyl-2-chloro-1-ethylpurin-6-one

C14H13ClN4O — CID 23403639

IUPAC7-benzyl-2-chloro-1-ethylpurin-6-one
SMILESCCn1c(Cl)nc2ncn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C14H13ClN4O/c1-2-19-13(20)11-12(17-14(19)15)16-9-18(11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyZCFRVCIJFIWKDU-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.31
Rot. Bonds3

About 7-benzyl-2-chloro-1-ethylpurin-6-one

7-benzyl-2-chloro-1-ethylpurin-6-one (PubChem CID 23403639) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 7-benzyl-2-chloro-1-ethylpurin-6-one.

Molecular Properties

Compound Name7-benzyl-2-chloro-1-ethylpurin-6-one
PubChem CID23403639
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name7-benzyl-2-chloro-1-ethylpurin-6-one
SMILESCCn1c(Cl)nc2ncn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C14H13ClN4O/c1-2-19-13(20)11-12(17-14(19)15)16-9-18(11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyZCFRVCIJFIWKDU-UHFFFAOYSA-N
XLogP2.31
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-chloro-1-ethylpurin-6-one?
The IUPAC name of 7-benzyl-2-chloro-1-ethylpurin-6-one (CID 23403639) is 7-benzyl-2-chloro-1-ethylpurin-6-one.
What is the SMILES notation for 7-benzyl-2-chloro-1-ethylpurin-6-one?
The canonical SMILES for 7-benzyl-2-chloro-1-ethylpurin-6-one is CCn1c(Cl)nc2ncn(Cc3ccccc3)c2c1=O.
What is the InChIKey of 7-benzyl-2-chloro-1-ethylpurin-6-one?
The InChIKey is ZCFRVCIJFIWKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-2-19-13(20)11-12(17-14(19)15)16-9-18(11)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 7-benzyl-2-chloro-1-ethylpurin-6-one?
7-benzyl-2-chloro-1-ethylpurin-6-one has a molecular weight of 288.74 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-chloro-1-ethylpurin-6-one is sourced from PubChem (CID 23403639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).