ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate

C21H25N5O4 — CID 652214

IUPACethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O
InChIInChI=1S/C21H25N5O4/c1-4-30-16(27)13-26-19(28)17-18(23(3)21(26)29)22-20-24(11-5-6-12-25(17)20)15-9-7-14(2)8-10-15/h7-10H,4-6,11-13H2,1-3H3
InChIKeyXIXULQCZEQCDPZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.70
Rot. Bonds4

About ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate

ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate (PubChem CID 652214) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate
PubChem CID652214
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O
InChIInChI=1S/C21H25N5O4/c1-4-30-16(27)13-26-19(28)17-18(23(3)21(26)29)22-20-24(11-5-6-12-25(17)20)15-9-7-14(2)8-10-15/h7-10H,4-6,11-13H2,1-3H3
InChIKeyXIXULQCZEQCDPZ-UHFFFAOYSA-N
XLogP1.70
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 44893780
ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 16613908
methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
CID 5168390
ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 5172089
1-methyl-9-(4-methylphenyl)-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5159470
benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 664641
benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 82018470
2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 3792857
2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5091688
2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
CID 7585872
9-(4-methoxyphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3790846
3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate (CID 652214) is ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O.
What is the InChIKey of ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate?
The InChIKey is XIXULQCZEQCDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-4-30-16(27)13-26-19(28)17-18(23(3)21(26)29)22-20-24(11-5-6-12-25(17)20)15-9-7-14(2)8-10-15/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate?
ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate has a molecular weight of 411.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate is sourced from PubChem (CID 652214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).