6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C21H27N5O4 — CID 73280894

IUPAC6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCN1C(=O)C2C(N=C3N(c4ccc(OC)cc4OC)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C21H27N5O4/c1-7-10-24-19(27)17-18(23(4)21(24)28)22-20-25(12(2)13(3)26(17)20)15-9-8-14(29-5)11-16(15)30-6/h8-9,11,17-18H,7,10H2,1-6H3
InChIKeyNNBNROVTMJUUTR-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.45
Rot. Bonds5

About 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73280894) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73280894
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCN1C(=O)C2C(N=C3N(c4ccc(OC)cc4OC)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C21H27N5O4/c1-7-10-24-19(27)17-18(23(4)21(24)28)22-20-25(12(2)13(3)26(17)20)15-9-8-14(29-5)11-16(15)30-6/h8-9,11,17-18H,7,10H2,1-6H3
InChIKeyNNBNROVTMJUUTR-UHFFFAOYSA-N
XLogP2.45
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-methoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280997
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281327
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
2-(2-methoxyethyl)-4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78368229
6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425
6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283319
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281426
6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
6-(4-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305219
6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74536249
methyl 3-[6-(2,5-dimethoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73452009

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73280894) is 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCN1C(=O)C2C(N=C3N(c4ccc(OC)cc4OC)C(C)=C(C)N32)N(C)C1=O.
What is the InChIKey of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NNBNROVTMJUUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-7-10-24-19(27)17-18(23(4)21(24)28)22-20-25(12(2)13(3)26(17)20)15-9-8-14(29-5)11-16(15)30-6/h8-9,11,17-18H,7,10H2,1-6H3.
What are the key properties of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 413.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73280894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).