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

C18H21N5O2 — CID 3843706

IUPAC9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H21N5O2/c1-3-22-16(24)14-15(20(2)18(22)25)19-17-21(10-7-11-23(14)17)12-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3
InChIKeyRRFCOEBECDVRRA-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.33
Rot. Bonds3

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

9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3843706) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3843706
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H21N5O2/c1-3-22-16(24)14-15(20(2)18(22)25)19-17-21(10-7-11-23(14)17)12-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3
InChIKeyRRFCOEBECDVRRA-UHFFFAOYSA-N
XLogP1.33
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-benzyl-3-[(4-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 665660
9-benzyl-1-methyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3342551
6-benzyl-4-methyl-2-propyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549989
1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4601682
1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16812207
1-methyl-3-[(3-methylphenyl)methyl]-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4677388
3-[(2,4-dichlorophenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3565472
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7081578
3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626927
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3843706) is 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is RRFCOEBECDVRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-22-16(24)14-15(20(2)18(22)25)19-17-21(10-7-11-23(14)17)12-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3.
What are the key properties of 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 339.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3843706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).