7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione

C19H16Cl2N4O4 — CID 1276969

IUPAC7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3ccco3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C19H16Cl2N4O4/c1-23-16-15(17(26)24(2)19(23)27)25(9-11-5-6-13(20)14(21)8-11)18(22-16)29-10-12-4-3-7-28-12/h3-8H,9-10H2,1-2H3
InChIKeyUPDJLISUJDFVBK-UHFFFAOYSA-N
MW435.27 g/mol
LogP2.96
Rot. Bonds5

About 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione (PubChem CID 1276969) has the molecular formula C19H16Cl2N4O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
PubChem CID1276969
Molecular FormulaC19H16Cl2N4O4
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3ccco3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C19H16Cl2N4O4/c1-23-16-15(17(26)24(2)19(23)27)25(9-11-5-6-13(20)14(21)8-11)18(22-16)29-10-12-4-3-7-28-12/h3-8H,9-10H2,1-2H3
InChIKeyUPDJLISUJDFVBK-UHFFFAOYSA-N
XLogP2.96
TPSA84.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
CID 3843512
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1015955
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione (CID 1276969) is 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(OCc3ccco3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione?
The InChIKey is UPDJLISUJDFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4/c1-23-16-15(17(26)24(2)19(23)27)25(9-11-5-6-13(20)14(21)8-11)18(22-16)29-10-12-4-3-7-28-12/h3-8H,9-10H2,1-2H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione has a molecular weight of 435.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1276969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).