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

C19H22FN5O3 — CID 78369942

IUPAC6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CCCO)C(=O)N3C)N1c1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3/c1-11-12(2)25-15-16(22(3)19(28)23(17(15)27)9-4-10-26)21-18(25)24(11)14-7-5-13(20)6-8-14/h5-8,15-16,26H,4,9-10H2,1-3H3
InChIKeyNMORJPWQHZFAFT-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.54
Rot. Bonds4

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

6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369942) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78369942
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CCCO)C(=O)N3C)N1c1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3/c1-11-12(2)25-15-16(22(3)19(28)23(17(15)27)9-4-10-26)21-18(25)24(11)14-7-5-13(20)6-8-14/h5-8,15-16,26H,4,9-10H2,1-3H3
InChIKeyNMORJPWQHZFAFT-UHFFFAOYSA-N
XLogP1.54
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413685
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74536249
2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78413710
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
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281426
6-(4-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305219
6-(3-methoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280997
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
ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73284396
2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280413

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78369942) is 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(CCCO)C(=O)N3C)N1c1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NMORJPWQHZFAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-11-12(2)25-15-16(22(3)19(28)23(17(15)27)9-4-10-26)21-18(25)24(11)14-7-5-13(20)6-8-14/h5-8,15-16,26H,4,9-10H2,1-3H3.
What are the key properties of 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 387.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).