1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione

C16H18N4O3 — CID 5022155

IUPAC1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione
SMILESCCCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H18N4O3/c1-4-10-20-12-13(18(2)16(22)19(3)14(12)21)17-15(20)23-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeySYRFPSHSXZABGR-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.64
Rot. Bonds4

About 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione

1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione (PubChem CID 5022155) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione
PubChem CID5022155
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione
SMILESCCCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H18N4O3/c1-4-10-20-12-13(18(2)16(22)19(3)14(12)21)17-15(20)23-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeySYRFPSHSXZABGR-UHFFFAOYSA-N
XLogP1.64
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione (CID 5022155) is 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione is CCCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione?
The InChIKey is SYRFPSHSXZABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-4-10-20-12-13(18(2)16(22)19(3)14(12)21)17-15(20)23-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione?
1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione has a molecular weight of 314.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-phenoxy-7-propylpurine-2,6-dione is sourced from PubChem (CID 5022155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).