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

C19H17Cl2N5O3 — CID 657771

IUPAC7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C19H17Cl2N5O3/c1-24-16-15(17(27)25(2)19(24)28)26(10-11-5-6-12(20)8-14(11)21)18(23-16)22-9-13-4-3-7-29-13/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyJKUYJRTWWHJEFW-UHFFFAOYSA-N
MW434.28 g/mol
LogP2.99
Rot. Bonds5

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

7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 657771) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID657771
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C19H17Cl2N5O3/c1-24-16-15(17(27)25(2)19(24)28)26(10-11-5-6-12(20)8-14(11)21)18(23-16)22-9-13-4-3-7-29-13/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyJKUYJRTWWHJEFW-UHFFFAOYSA-N
XLogP2.99
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-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

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione (CID 657771) is 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is JKUYJRTWWHJEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c1-24-16-15(17(27)25(2)19(24)28)26(10-11-5-6-12(20)8-14(11)21)18(23-16)22-9-13-4-3-7-29-13/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 434.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 657771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).