3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione

C25H25Cl2N5O3 — CID 44967662

IUPAC3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C25H25Cl2N5O3/c1-3-35-19-10-8-18(9-11-19)30-12-4-5-13-31-21-22(28-24(30)31)29(2)25(34)32(23(21)33)15-16-6-7-17(26)14-20(16)27/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyILZILVCXLHUUKW-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.58
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione

3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione (PubChem CID 44967662) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
PubChem CID44967662
Molecular FormulaC25H25Cl2N5O3
Molecular Weight514.41 g/mol
Exact Mass513.13
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1
InChIInChI=1S/C25H25Cl2N5O3/c1-3-35-19-10-8-18(9-11-19)30-12-4-5-13-31-21-22(28-24(30)31)29(2)25(34)32(23(21)33)15-16-6-7-17(26)14-20(16)27/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyILZILVCXLHUUKW-UHFFFAOYSA-N
XLogP4.58
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
(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
3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3589565
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3881464
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
(7S)-3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929066
(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
9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626360
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5150474
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
3-[(3,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3725193

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The IUPAC name of 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) is 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The InChIKey is ILZILVCXLHUUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-3-35-19-10-8-18(9-11-19)30-12-4-5-13-31-21-22(28-24(30)31)29(2)25(34)32(23(21)33)15-16-6-7-17(26)14-20(16)27/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione has a molecular weight of 514.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is sourced from PubChem (CID 44967662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).