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

C19H23N5O2 — CID 3759085

IUPAC1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O
InChIInChI=1S/C19H23N5O2/c1-13(2)12-24-17(25)15-16(21(3)19(24)26)20-18-22(10-7-11-23(15)18)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3
InChIKeyCYQNDFKFQYHNHA-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.09
Rot. Bonds3

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

1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3759085) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3759085
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O
InChIInChI=1S/C19H23N5O2/c1-13(2)12-24-17(25)15-16(21(3)19(24)26)20-18-22(10-7-11-23(15)18)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3
InChIKeyCYQNDFKFQYHNHA-UHFFFAOYSA-N
XLogP2.09
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3759085) is 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is CYQNDFKFQYHNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13(2)12-24-17(25)15-16(21(3)19(24)26)20-18-22(10-7-11-23(15)18)14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3.
What are the key properties of 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 353.43 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3759085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).