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

C16H16ClN5O2 — CID 78369341

IUPAC6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5O2/c1-8-9(2)22-12-13(20(3)16(24)19-14(12)23)18-15(22)21(8)11-6-4-5-10(17)7-11/h4-7,12-13H,1-3H3,(H,19,23,24)
InChIKeyYBDKAROFNXMFTA-UHFFFAOYSA-N
MW345.79 g/mol
LogP1.96
Rot. Bonds1

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

6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369341) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78369341
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5O2/c1-8-9(2)22-12-13(20(3)16(24)19-14(12)23)18-15(22)21(8)11-6-4-5-10(17)7-11/h4-7,12-13H,1-3H3,(H,19,23,24)
InChIKeyYBDKAROFNXMFTA-UHFFFAOYSA-N
XLogP1.96
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(5-chloro-2-hydroxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74532365
6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284285
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258353
4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372317
6-(2-chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280249
6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305400
6-(3-methoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280997
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
4,7,8-trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
CID 73282220
6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413685

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78369341) is 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YBDKAROFNXMFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-8-9(2)22-12-13(20(3)16(24)19-14(12)23)18-15(22)21(8)11-6-4-5-10(17)7-11/h4-7,12-13H,1-3H3,(H,19,23,24).
What are the key properties of 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 345.79 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).