2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H26FN5O3 — CID 78413702

IUPAC2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)C(C)(C)C)C(=O)N3C)N1c1ccccc1F
InChIInChI=1S/C22H26FN5O3/c1-12-13(2)28-17-18(24-20(28)27(12)15-10-8-7-9-14(15)23)25(6)21(31)26(19(17)30)11-16(29)22(3,4)5/h7-10,17-18H,11H2,1-6H3
InChIKeyGNLBNWIQEVPASC-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.77
Rot. Bonds3

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

2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78413702) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78413702
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)C(C)(C)C)C(=O)N3C)N1c1ccccc1F
InChIInChI=1S/C22H26FN5O3/c1-12-13(2)28-17-18(24-20(28)27(12)15-10-8-7-9-14(15)23)25(6)21(31)26(19(17)30)11-16(29)22(3,4)5/h7-10,17-18H,11H2,1-6H3
InChIKeyGNLBNWIQEVPASC-UHFFFAOYSA-N
XLogP2.77
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413610
2-(2-methoxyethyl)-4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78368229
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78413710
6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413675
6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283112
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 78413709
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369942
6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281377
2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284266
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78415283

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78413702) is 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)C(C)(C)C)C(=O)N3C)N1c1ccccc1F.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GNLBNWIQEVPASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-12-13(2)28-17-18(24-20(28)27(12)15-10-8-7-9-14(15)23)25(6)21(31)26(19(17)30)11-16(29)22(3,4)5/h7-10,17-18H,11H2,1-6H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 427.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78413702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).