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

C19H18ClN5O3 — CID 660575

IUPAC7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C19H18ClN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-6-3-4-8-14(12)20)18(22-16)21-10-13-7-5-9-28-13/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyJXGCBUOXNFLDAK-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.34
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 660575) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID660575
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C19H18ClN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-6-3-4-8-14(12)20)18(22-16)21-10-13-7-5-9-28-13/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyJXGCBUOXNFLDAK-UHFFFAOYSA-N
XLogP2.34
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione (CID 660575) is 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is JXGCBUOXNFLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-6-3-4-8-14(12)20)18(22-16)21-10-13-7-5-9-28-13/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 399.84 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 660575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).