6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H29N5O3 — CID 78305636

IUPAC6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCN1C(C)=CN2C1=NC1C2C(=O)N(CCc2ccccc2)C(=O)N1C
InChIInChI=1S/C22H29N5O3/c1-4-30-14-8-12-25-16(2)15-27-18-19(23-21(25)27)24(3)22(29)26(20(18)28)13-11-17-9-6-5-7-10-17/h5-7,9-10,15,18-19H,4,8,11-14H2,1-3H3
InChIKeyMZYILZNZWJQOBT-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.09
Rot. Bonds8

About 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78305636) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78305636
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCCN1C(C)=CN2C1=NC1C2C(=O)N(CCc2ccccc2)C(=O)N1C
InChIInChI=1S/C22H29N5O3/c1-4-30-14-8-12-25-16(2)15-27-18-19(23-21(25)27)24(3)22(29)26(20(18)28)13-11-17-9-6-5-7-10-17/h5-7,9-10,15,18-19H,4,8,11-14H2,1-3H3
InChIKeyMZYILZNZWJQOBT-UHFFFAOYSA-N
XLogP2.09
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739
6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74776157
ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73327316
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
6-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
CID 73284350
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73284124
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413554
4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73284127
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413566

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78305636) is 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCOCCCN1C(C)=CN2C1=NC1C2C(=O)N(CCc2ccccc2)C(=O)N1C.
What is the InChIKey of 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is MZYILZNZWJQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-30-14-8-12-25-16(2)15-27-18-19(23-21(25)27)24(3)22(29)26(20(18)28)13-11-17-9-6-5-7-10-17/h5-7,9-10,15,18-19H,4,8,11-14H2,1-3H3.
What are the key properties of 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 411.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78305636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).