1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione

C16H18N4O3 — CID 4808153

IUPAC1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione
SMILESCc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H18N4O3/c1-11-4-6-12(7-5-11)23-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3
InChIKeyXOMZMVXQHSOGIH-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.82
Rot. Bonds4

About 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione (PubChem CID 4808153) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione
PubChem CID4808153
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione
SMILESCc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H18N4O3/c1-11-4-6-12(7-5-11)23-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3
InChIKeyXOMZMVXQHSOGIH-UHFFFAOYSA-N
XLogP0.82
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione (CID 4808153) is 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione is Cc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione?
The InChIKey is XOMZMVXQHSOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-4-6-12(7-5-11)23-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione is sourced from PubChem (CID 4808153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).