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

C25H26FN5O4 — CID 666956

IUPAC9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIInChI=1S/C25H26FN5O4/c1-15-12-29(19-10-9-17(34-3)11-20(19)35-4)24-27-22-21(30(24)13-15)23(32)31(25(33)28(22)2)14-16-7-5-6-8-18(16)26/h5-11,15H,12-14H2,1-4H3
InChIKeyLICUOVREAZZIPP-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.89
Rot. Bonds5

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

9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 666956) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID666956
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIInChI=1S/C25H26FN5O4/c1-15-12-29(19-10-9-17(34-3)11-20(19)35-4)24-27-22-21(30(24)13-15)23(32)31(25(33)28(22)2)14-16-7-5-6-8-18(16)26/h5-11,15H,12-14H2,1-4H3
InChIKeyLICUOVREAZZIPP-UHFFFAOYSA-N
XLogP2.89
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.89
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]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 666956) is 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-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]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LICUOVREAZZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-15-12-29(19-10-9-17(34-3)11-20(19)35-4)24-27-22-21(30(24)13-15)23(32)31(25(33)28(22)2)14-16-7-5-6-8-18(16)26/h5-11,15H,12-14H2,1-4H3.
What are the key properties of 9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(2,4-dimethoxyphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 479.51 g/mol, XLogP of 2.89, 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]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 666956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).