3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione

C18H18N4O2 — CID 88896690

IUPAC3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3cccc(C)c3)n2C)n(CC)c1=O
InChIInChI=1S/C18H18N4O2/c1-5-10-22-17(23)14-16(21(6-2)18(22)24)19-15(20(14)4)13-9-7-8-12(3)11-13/h1,7-9,11H,6,10H2,2-4H3
InChIKeyVNUYAGDULNFPKY-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.53
Rot. Bonds3

About 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione

3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione (PubChem CID 88896690) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
PubChem CID88896690
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3cccc(C)c3)n2C)n(CC)c1=O
InChIInChI=1S/C18H18N4O2/c1-5-10-22-17(23)14-16(21(6-2)18(22)24)19-15(20(14)4)13-9-7-8-12(3)11-13/h1,7-9,11H,6,10H2,2-4H3
InChIKeyVNUYAGDULNFPKY-UHFFFAOYSA-N
XLogP1.53
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione (CID 88896690) is 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(-c3cccc(C)c3)n2C)n(CC)c1=O.
What is the InChIKey of 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is VNUYAGDULNFPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-5-10-22-17(23)14-16(21(6-2)18(22)24)19-15(20(14)4)13-9-7-8-12(3)11-13/h1,7-9,11H,6,10H2,2-4H3.
What are the key properties of 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 322.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 88896690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).