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

C24H24FN5O3 — CID 3765902

IUPAC3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c1
InChIInChI=1S/C24H24FN5O3/c1-15-12-28(17-8-6-9-18(11-17)33-3)23-26-21-20(29(23)13-15)22(31)30(24(32)27(21)2)14-16-7-4-5-10-19(16)25/h4-11,15H,12-14H2,1-3H3
InChIKeyLOALYLQTGGSWCG-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.88
Rot. Bonds4

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

3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3765902) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3765902
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c1
InChIInChI=1S/C24H24FN5O3/c1-15-12-28(17-8-6-9-18(11-17)33-3)23-26-21-20(29(23)13-15)22(31)30(24(32)27(21)2)14-16-7-4-5-10-19(16)25/h4-11,15H,12-14H2,1-3H3
InChIKeyLOALYLQTGGSWCG-UHFFFAOYSA-N
XLogP2.88
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3765902) is 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LOALYLQTGGSWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15-12-28(17-8-6-9-18(11-17)33-3)23-26-21-20(29(23)13-15)22(31)30(24(32)27(21)2)14-16-7-4-5-10-19(16)25/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3765902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).