8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C18H20ClN5O2 — CID 155531338

IUPAC8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2)C3)n(C)c1=O
InChIInChI=1S/C18H20ClN5O2/c1-21-16-15(17(25)22(2)18(21)26)24-10-9-23(11-14(24)20-16)8-7-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyOFZIERSDRHBFPG-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.15
Rot. Bonds3

About 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155531338) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155531338
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2)C3)n(C)c1=O
InChIInChI=1S/C18H20ClN5O2/c1-21-16-15(17(25)22(2)18(21)26)24-10-9-23(11-14(24)20-16)8-7-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyOFZIERSDRHBFPG-UHFFFAOYSA-N
XLogP1.15
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155531338) is 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2)C3)n(C)c1=O.
What is the InChIKey of 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is OFZIERSDRHBFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-21-16-15(17(25)22(2)18(21)26)24-10-9-23(11-14(24)20-16)8-7-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3.
What are the key properties of 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 373.84 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155531338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).