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

C24H23ClFN5O4 — CID 82018478

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C24H23ClFN5O4/c1-3-35-16-9-7-14(8-10-16)29-11-15(32)12-30-20-21(27-23(29)30)28(2)24(34)31(22(20)33)13-17-18(25)5-4-6-19(17)26/h4-10,15,32H,3,11-13H2,1-2H3
InChIKeyXZZNHTFFSUFGGC-UHFFFAOYSA-N
MW499.93 g/mol
LogP2.65
Rot. Bonds5

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

3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 82018478) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID82018478
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C24H23ClFN5O4/c1-3-35-16-9-7-14(8-10-16)29-11-15(32)12-30-20-21(27-23(29)30)28(2)24(34)31(22(20)33)13-17-18(25)5-4-6-19(17)26/h4-10,15,32H,3,11-13H2,1-2H3
InChIKeyXZZNHTFFSUFGGC-UHFFFAOYSA-N
XLogP2.65
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

(7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40964909
(7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40969312
3-[(2,6-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 44967663
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3943045
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3295630
(7R)-3-[(2-chlorophenyl)methyl]-7-hydroxy-9-(4-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106186
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 664449
(7S)-3-[(2-chlorophenyl)methyl]-7-hydroxy-1-methyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106183
6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44894164
3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 44967662
(7R)-9-benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106284
7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626959

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 82018478) is 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is XZZNHTFFSUFGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c1-3-35-16-9-7-14(8-10-16)29-11-15(32)12-30-20-21(27-23(29)30)28(2)24(34)31(22(20)33)13-17-18(25)5-4-6-19(17)26/h4-10,15,32H,3,11-13H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 499.93 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 82018478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).