(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione

C17H18N4O2 — CID 679576

IUPAC(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
SMILESCc1ccc([C@@H]2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIInChI=1S/C17H18N4O2/c1-10-5-7-11(8-6-10)12-4-3-9-21-13-15(18-14(12)21)20(2)17(23)19-16(13)22/h5-8,12H,3-4,9H2,1-2H3,(H,19,22,23)/t12-/m0/s1
InChIKeyOXFLIOSYLAKRRG-LBPRGKRZSA-N
MW310.36 g/mol
LogP1.66
Rot. Bonds1

About (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione

(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione (PubChem CID 679576) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
PubChem CID679576
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
SMILESCc1ccc([C@@H]2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIInChI=1S/C17H18N4O2/c1-10-5-7-11(8-6-10)12-4-3-9-21-13-15(18-14(12)21)20(2)17(23)19-16(13)22/h5-8,12H,3-4,9H2,1-2H3,(H,19,22,23)/t12-/m0/s1
InChIKeyOXFLIOSYLAKRRG-LBPRGKRZSA-N
XLogP1.66
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione with MolForge

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Related Compounds

(9R)-1-methyl-9-phenyl-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
CID 678655
(7R)-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 941915
1,9-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3163184
9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione
CID 44721698
10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 82018468
9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1401146
9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1400515
3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018756
4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 4886803
(7S)-4,7-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 840604
3,7-dimethyl-8-pyrrolidin-3-ylpurine-2,6-dione
CID 82466111
(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 945300

Frequently Asked Questions

What is the IUPAC name of (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione?
The IUPAC name of (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione (CID 679576) is (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione is Cc1ccc([C@@H]2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1.
What is the InChIKey of (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione?
The InChIKey is OXFLIOSYLAKRRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-10-5-7-11(8-6-10)12-4-3-9-21-13-15(18-14(12)21)20(2)17(23)19-16(13)22/h5-8,12H,3-4,9H2,1-2H3,(H,19,22,23)/t12-/m0/s1.
What are the key properties of (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione?
(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione has a molecular weight of 310.36 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 679576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).