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

C19H17Cl2N5O3 — CID 657804

IUPAC1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C19H17Cl2N5O3/c1-24-15-16(23-18(24)22-9-12-4-3-7-29-12)25(2)19(28)26(17(15)27)10-11-5-6-13(20)14(21)8-11/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyPVKGBLZKQPRTLM-UHFFFAOYSA-N
MW434.28 g/mol
LogP2.99
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 657804) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID657804
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C19H17Cl2N5O3/c1-24-15-16(23-18(24)22-9-12-4-3-7-29-12)25(2)19(28)26(17(15)27)10-11-5-6-13(20)14(21)8-11/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyPVKGBLZKQPRTLM-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione (CID 657804) is 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione is Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is PVKGBLZKQPRTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c1-24-15-16(23-18(24)22-9-12-4-3-7-29-12)25(2)19(28)26(17(15)27)10-11-5-6-13(20)14(21)8-11/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-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 1-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 657804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).