6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C16H19N5O3 — CID 78369485

IUPAC6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(N2CCN3C2=NC2C3C(=O)NC(=O)N2C)cc1
InChIInChI=1S/C16H19N5O3/c1-3-24-11-6-4-10(5-7-11)20-8-9-21-12-13(17-15(20)21)19(2)16(23)18-14(12)22/h4-7,12-13H,3,8-9H2,1-2H3,(H,18,22,23)
InChIKeyLDXCJKQJXPUPMD-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.45
Rot. Bonds3

About 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369485) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78369485
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(N2CCN3C2=NC2C3C(=O)NC(=O)N2C)cc1
InChIInChI=1S/C16H19N5O3/c1-3-24-11-6-4-10(5-7-11)20-8-9-21-12-13(17-15(20)21)19(2)16(23)18-14(12)22/h4-7,12-13H,3,8-9H2,1-2H3,(H,18,22,23)
InChIKeyLDXCJKQJXPUPMD-UHFFFAOYSA-N
XLogP0.45
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78208143
3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 78461519
10-(4-ethoxyphenyl)-1-methyl-3-prop-2-enyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 78305619
6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73276828
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445
1-(4-ethoxyphenyl)-4-methylpiperazine-2,3-dione
CID 117026421
6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
9-(4-ethoxyphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78211413
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73281507
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 78413797

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 78369485) is 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is CCOc1ccc(N2CCN3C2=NC2C3C(=O)NC(=O)N2C)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LDXCJKQJXPUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-3-24-11-6-4-10(5-7-11)20-8-9-21-12-13(17-15(20)21)19(2)16(23)18-14(12)22/h4-7,12-13H,3,8-9H2,1-2H3,(H,18,22,23).
What are the key properties of 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 329.36 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).