1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione

C17H20N4O2 — CID 46158911

IUPAC1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(C)cc1
InChIInChI=1S/C17H20N4O2/c1-4-10-19-11-18-15-14(19)16(22)20(5-2)17(23)21(15)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyVPWJXLVYDIRDIG-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.09
Rot. Bonds4

About 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione

1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione (PubChem CID 46158911) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
PubChem CID46158911
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(C)cc1
InChIInChI=1S/C17H20N4O2/c1-4-10-19-11-18-15-14(19)16(22)20(5-2)17(23)21(15)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyVPWJXLVYDIRDIG-UHFFFAOYSA-N
XLogP2.09
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863097
3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
CID 46062228
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
ethyl 2-[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]acetate
CID 46047195
1-ethyl-7-[(3-methylphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047354
3-(4-chlorophenyl)-1-ethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
CID 42863128
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 46062312
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
1-ethyl-3-methyl-7-propylpurine-2,6-dione;N-propan-2-ylpropan-2-amine
CID 70591246

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione?
The IUPAC name of 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione (CID 46158911) is 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(CC)c(=O)n2-c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione?
The InChIKey is VPWJXLVYDIRDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-10-19-11-18-15-14(19)16(22)20(5-2)17(23)21(15)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione?
1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione has a molecular weight of 312.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylphenyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 46158911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).