6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C18H22FN5O2 — CID 78371286

IUPAC6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(C)CN1C(=O)C2C(N=C3N(c4ccc(F)cc4)CCN32)N(C)C1=O
InChIInChI=1S/C18H22FN5O2/c1-11(2)10-24-16(25)14-15(21(3)18(24)26)20-17-22(8-9-23(14)17)13-6-4-12(19)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyDWCCDUXFWSAQRW-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.56
Rot. Bonds3

About 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78371286) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78371286
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(C)CN1C(=O)C2C(N=C3N(c4ccc(F)cc4)CCN32)N(C)C1=O
InChIInChI=1S/C18H22FN5O2/c1-11(2)10-24-16(25)14-15(21(3)18(24)26)20-17-22(8-9-23(14)17)13-6-4-12(19)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyDWCCDUXFWSAQRW-UHFFFAOYSA-N
XLogP1.56
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445
6-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78317844
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 78413797
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73281507
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-6-(4-methylphenyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78315531
2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide
CID 78345761
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358
6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369187
3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 78461519
2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369400

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 78371286) is 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is CC(C)CN1C(=O)C2C(N=C3N(c4ccc(F)cc4)CCN32)N(C)C1=O.
What is the InChIKey of 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DWCCDUXFWSAQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-11(2)10-24-16(25)14-15(21(3)18(24)26)20-17-22(8-9-23(14)17)13-6-4-12(19)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3.
What are the key properties of 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 359.41 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-methyl-2-(2-methylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78371286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).