2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one

C18H19BrCl3N5O — CID 165147114

IUPAC2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one
SMILESNc1nc(Cl)c2c(n1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2CCCCCCBr
InChIInChI=1S/C18H19BrCl3N5O/c19-7-3-1-2-4-8-26-14-15(22)24-17(23)25-16(14)27(18(26)28)10-11-5-6-12(20)13(21)9-11/h5-6,9H,1-4,7-8,10H2,(H2,23,24,25)
InChIKeyGTOQXTJXNCPXHA-UHFFFAOYSA-N
MW507.65 g/mol
LogP5.14
Rot. Bonds8

About 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one

2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one (PubChem CID 165147114) has the molecular formula C18H19BrCl3N5O and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one.

Molecular Properties

Compound Name2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one
PubChem CID165147114
Molecular FormulaC18H19BrCl3N5O
Molecular Weight507.65 g/mol
Exact Mass504.98
IUPAC Name2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one
SMILESNc1nc(Cl)c2c(n1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2CCCCCCBr
InChIInChI=1S/C18H19BrCl3N5O/c19-7-3-1-2-4-8-26-14-15(22)24-17(23)25-16(14)27(18(26)28)10-11-5-6-12(20)13(21)9-11/h5-6,9H,1-4,7-8,10H2,(H2,23,24,25)
InChIKeyGTOQXTJXNCPXHA-UHFFFAOYSA-N
XLogP5.14
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate
CID 165147119
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione
CID 162767093
6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium
CID 172684508
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one
CID 130448363
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
CID 162767091
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purine-8-thione
CID 162767100
2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
CID 59002302
8-(3-aminopyrazol-1-yl)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249668
8-chloro-1,3-bis(cyclopropylmethyl)-7-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 10647347
3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
CID 129249996

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one?
The IUPAC name of 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one (CID 165147114) is 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one.
What is the SMILES notation for 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one?
The canonical SMILES for 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one is Nc1nc(Cl)c2c(n1)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2CCCCCCBr.
What is the InChIKey of 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one?
The InChIKey is GTOQXTJXNCPXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrCl3N5O/c19-7-3-1-2-4-8-26-14-15(22)24-17(23)25-16(14)27(18(26)28)10-11-5-6-12(20)13(21)9-11/h5-6,9H,1-4,7-8,10H2,(H2,23,24,25).
What are the key properties of 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one?
2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one has a molecular weight of 507.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one is sourced from PubChem (CID 165147114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).