9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H27N5O2 — CID 16812175

IUPAC9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c1C
InChIInChI=1S/C21H27N5O2/c1-13(2)12-26-19(27)17-18(23(5)21(26)28)22-20-24(10-7-11-25(17)20)16-9-6-8-14(3)15(16)4/h6,8-9,13H,7,10-12H2,1-5H3
InChIKeyNHIFMKVNKXIIAL-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.71
Rot. Bonds3

About 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16812175) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16812175
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c1C
InChIInChI=1S/C21H27N5O2/c1-13(2)12-26-19(27)17-18(23(5)21(26)28)22-20-24(10-7-11-25(17)20)16-9-6-8-14(3)15(16)4/h6,8-9,13H,7,10-12H2,1-5H3
InChIKeyNHIFMKVNKXIIAL-UHFFFAOYSA-N
XLogP2.71
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626137
1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3759085
1-methyl-9-(4-methylphenyl)-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5159470
6-(2,3-dimethylphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589950
6-(2,3-dimethylphenyl)-4-methyl-2-[(2-methylphenyl)methyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16812114
9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585977
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16812121
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16808213
3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16808203
4-methyl-2-(2-methylpropyl)-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3651929
2-ethyl-4-methyl-6-(2-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4894620
9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16623990

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16812175) is 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c1C.
What is the InChIKey of 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is NHIFMKVNKXIIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(2)12-26-19(27)17-18(23(5)21(26)28)22-20-24(10-7-11-25(17)20)16-9-6-8-14(3)15(16)4/h6,8-9,13H,7,10-12H2,1-5H3.
What are the key properties of 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 381.48 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16812175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).