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

C18H20FN5O2 — CID 72698080

IUPAC1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(CC)c1=O
InChIInChI=1S/C18H20FN5O2/c1-3-21-15-14(16(25)22(4-2)18(21)26)24-11-5-10-23(17(24)20-15)13-8-6-12(19)7-9-13/h6-9H,3-5,10-11H2,1-2H3
InChIKeyODHTZSWVQCWNPJ-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.08
Rot. Bonds3

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

1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72698080) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72698080
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(CC)c1=O
InChIInChI=1S/C18H20FN5O2/c1-3-21-15-14(16(25)22(4-2)18(21)26)24-11-5-10-23(17(24)20-15)13-8-6-12(19)7-9-13/h6-9H,3-5,10-11H2,1-2H3
InChIKeyODHTZSWVQCWNPJ-UHFFFAOYSA-N
XLogP2.08
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72698080) is 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ODHTZSWVQCWNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-3-21-15-14(16(25)22(4-2)18(21)26)24-11-5-10-23(17(24)20-15)13-8-6-12(19)7-9-13/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 357.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-9-(4-fluorophenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72698080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).