7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione

C16H17ClN4O3 — CID 646067

IUPAC7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione
SMILESCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-7-5-6-8-11(10)17/h5-8H,4,9H2,1-3H3
InChIKeyKNQAELGPSCSMKK-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.53
Rot. Bonds4

About 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione (PubChem CID 646067) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione
PubChem CID646067
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione
SMILESCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-7-5-6-8-11(10)17/h5-8H,4,9H2,1-3H3
InChIKeyKNQAELGPSCSMKK-UHFFFAOYSA-N
XLogP1.53
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione (CID 646067) is 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione is CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione?
The InChIKey is KNQAELGPSCSMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-7-5-6-8-11(10)17/h5-8H,4,9H2,1-3H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione has a molecular weight of 348.79 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 646067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).