9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C18H21N5O2 — CID 3659366

IUPAC9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
InChIInChI=1S/C18H21N5O2/c1-12-9-22(11-13-7-5-4-6-8-13)17-19-15-14(23(17)10-12)16(24)21(3)18(25)20(15)2/h4-8,12H,9-11H2,1-3H3
InChIKeyITKWFFCLYDNUES-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.09
Rot. Bonds2

About 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3659366) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3659366
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
InChIInChI=1S/C18H21N5O2/c1-12-9-22(11-13-7-5-4-6-8-13)17-19-15-14(23(17)10-12)16(24)21(3)18(25)20(15)2/h4-8,12H,9-11H2,1-3H3
InChIKeyITKWFFCLYDNUES-UHFFFAOYSA-N
XLogP1.09
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16801380
(7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41004171
9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604795
(7R)-9-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106284
(7R)-1,3,7-trimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 940926
(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7081578
(7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41003529
(7S)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40984103
(7S)-1,7-dimethyl-9-(2-phenylethyl)-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40954091
(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51455889
6-benzyl-4-methyl-2-propyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549989
methyl 2-[(7R)-1,7-dimethyl-2,4-dioxo-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 40537614

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3659366) is 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1.
What is the InChIKey of 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ITKWFFCLYDNUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-9-22(11-13-7-5-4-6-8-13)17-19-15-14(23(17)10-12)16(24)21(3)18(25)20(15)2/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 339.40 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3659366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).