2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one

C17H19Cl2N5O2 — CID 135443327

IUPAC2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
SMILESCOCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C17H19Cl2N5O2/c1-26-7-3-2-6-24-10-21-15-14(24)16(25)23-17(22-15)20-9-11-4-5-12(18)13(19)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,20,22,23,25)
InChIKeyPPOIWUROMYTRRK-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.47
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one

2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one (PubChem CID 135443327) has the molecular formula C17H19Cl2N5O2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
PubChem CID135443327
Molecular FormulaC17H19Cl2N5O2
Molecular Weight396.28 g/mol
Exact Mass395.09
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
SMILESCOCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C17H19Cl2N5O2/c1-26-7-3-2-6-24-10-21-15-14(24)16(25)23-17(22-15)20-9-11-4-5-12(18)13(19)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,20,22,23,25)
InChIKeyPPOIWUROMYTRRK-UHFFFAOYSA-N
XLogP3.47
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ibezapolstat
CID 136022209
7-(4-CL-Benzyl)-8-((2-HO-ET)amino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3139403
Fenprinast
CID 53669
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
CID 112499930
1-(3,4-dichlorobenzyl)-8-(((1R,4R)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 129249781
7-benzyl-2-(methylamino)-3H-purin-6-one
CID 135412450
1-(3,4-dichlorobenzyl)-8-(2,6-dimethylmorpholino)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 662269
7-[(4-Chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione
CID 796599
7-(4-chlorobenzyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 3760490
7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 706880
1-(4-chlorobenzyl)-8-((2-hydroxypropyl)amino)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 3139419
1-(3,4-dichlorobenzyl)-8-[(2-hydroxypropyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3653100

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one (CID 135443327) is 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one is COCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
The InChIKey is PPOIWUROMYTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O2/c1-26-7-3-2-6-24-10-21-15-14(24)16(25)23-17(22-15)20-9-11-4-5-12(18)13(19)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,20,22,23,25).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one has a molecular weight of 396.28 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one is sourced from PubChem (CID 135443327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).