3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione

C19H24N4O3 — CID 46047115

IUPAC3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione
SMILESCOc1ccccc1-n1c(=O)n(CC(C)C)c(=O)c2c1ncn2C(C)C
InChIInChI=1S/C19H24N4O3/c1-12(2)10-21-18(24)16-17(20-11-22(16)13(3)4)23(19(21)25)14-8-6-7-9-15(14)26-5/h6-9,11-13H,10H2,1-5H3
InChIKeyDUMOQHZIZKGFJC-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.59
Rot. Bonds5

About 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione

3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione (PubChem CID 46047115) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione
PubChem CID46047115
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione
SMILESCOc1ccccc1-n1c(=O)n(CC(C)C)c(=O)c2c1ncn2C(C)C
InChIInChI=1S/C19H24N4O3/c1-12(2)10-21-18(24)16-17(20-11-22(16)13(3)4)23(19(21)25)14-8-6-7-9-15(14)26-5/h6-9,11-13H,10H2,1-5H3
InChIKeyDUMOQHZIZKGFJC-UHFFFAOYSA-N
XLogP2.59
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione (CID 46047115) is 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione is COc1ccccc1-n1c(=O)n(CC(C)C)c(=O)c2c1ncn2C(C)C.
What is the InChIKey of 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione?
The InChIKey is DUMOQHZIZKGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12(2)10-21-18(24)16-17(20-11-22(16)13(3)4)23(19(21)25)14-8-6-7-9-15(14)26-5/h6-9,11-13H,10H2,1-5H3.
What are the key properties of 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione?
3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione has a molecular weight of 356.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-(2-methylpropyl)-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 46047115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).