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

C24H24FN5O4 — CID 666456

IUPAC9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIInChI=1S/C24H24FN5O4/c1-27-21-20(22(31)30(24(27)32)14-15-7-4-5-8-17(15)25)29-12-6-11-28(23(29)26-21)18-10-9-16(33-2)13-19(18)34-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3
InChIKeySXOZQAOZAGONHV-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.64
Rot. Bonds5

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

9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 666456) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID666456
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIInChI=1S/C24H24FN5O4/c1-27-21-20(22(31)30(24(27)32)14-15-7-4-5-8-17(15)25)29-12-6-11-28(23(29)26-21)18-10-9-16(33-2)13-19(18)34-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3
InChIKeySXOZQAOZAGONHV-UHFFFAOYSA-N
XLogP2.64
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 666456) is 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is SXOZQAOZAGONHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-27-21-20(22(31)30(24(27)32)14-15-7-4-5-8-17(15)25)29-12-6-11-28(23(29)26-21)18-10-9-16(33-2)13-19(18)34-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3.
What are the key properties of 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 465.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 666456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).