2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium

C16H20ClN6O2+ — CID 7005213

IUPAC2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
SMILESCn1c(=O)c2c(nc(NCC[NH3+])n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C16H19ClN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-8-7-18)9-10-3-5-11(17)6-4-10/h3-6H,7-9,18H2,1-2H3,(H,19,20)/p+1
InChIKeyKZFGVOJBKWJUFS-UHFFFAOYSA-O
MW363.83 g/mol
LogP-0.21
Rot. Bonds5

About 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium

2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium (PubChem CID 7005213) has the molecular formula C16H20ClN6O2+ and a molecular weight of 363.83 g/mol. Its IUPAC name is 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium.

Molecular Properties

Compound Name2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
PubChem CID7005213
Molecular FormulaC16H20ClN6O2+
Molecular Weight363.83 g/mol
Exact Mass363.13
IUPAC Name2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
SMILESCn1c(=O)c2c(nc(NCC[NH3+])n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C16H19ClN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-8-7-18)9-10-3-5-11(17)6-4-10/h3-6H,7-9,18H2,1-2H3,(H,19,20)/p+1
InChIKeyKZFGVOJBKWJUFS-UHFFFAOYSA-O
XLogP-0.21
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium with MolForge

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Related Compounds

8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
CID 4874759
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814402
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium?
The IUPAC name of 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium (CID 7005213) is 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium.
What is the SMILES notation for 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium?
The canonical SMILES for 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium is Cn1c(=O)c2c(nc(NCC[NH3+])n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium?
The InChIKey is KZFGVOJBKWJUFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19ClN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-8-7-18)9-10-3-5-11(17)6-4-10/h3-6H,7-9,18H2,1-2H3,(H,19,20)/p+1.
What are the key properties of 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium?
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium has a molecular weight of 363.83 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium is sourced from PubChem (CID 7005213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).