1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione

C21H26Cl2N6O3 — CID 663182

IUPAC1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
SMILESCn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C21H26Cl2N6O3/c1-26-17-18(25-20(26)24-6-3-7-28-8-10-32-11-9-28)27(2)21(31)29(19(17)30)13-14-4-5-15(22)12-16(14)23/h4-5,12H,3,6-11,13H2,1-2H3,(H,24,25)
InChIKeyKNKVLSZPBXRYLA-UHFFFAOYSA-N
MW481.38 g/mol
LogP1.92
Rot. Bonds7

About 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione

1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione (PubChem CID 663182) has the molecular formula C21H26Cl2N6O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
PubChem CID663182
Molecular FormulaC21H26Cl2N6O3
Molecular Weight481.38 g/mol
Exact Mass480.14
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
SMILESCn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIInChI=1S/C21H26Cl2N6O3/c1-26-17-18(25-20(26)24-6-3-7-28-8-10-32-11-9-28)27(2)21(31)29(19(17)30)13-14-4-5-15(22)12-16(14)23/h4-5,12H,3,6-11,13H2,1-2H3,(H,24,25)
InChIKeyKNKVLSZPBXRYLA-UHFFFAOYSA-N
XLogP1.92
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione (CID 663182) is 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione is Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The InChIKey is KNKVLSZPBXRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N6O3/c1-26-17-18(25-20(26)24-6-3-7-28-8-10-32-11-9-28)27(2)21(31)29(19(17)30)13-14-4-5-15(22)12-16(14)23/h4-5,12H,3,6-11,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione has a molecular weight of 481.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione is sourced from PubChem (CID 663182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).