4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride

C20H28ClN5O3 — CID 110175147

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
SMILESCC(Cc1ccc(O)cc1)[NH2+]CCCCn1cnc2c1c(=O)n(C)c(=O)n2C.[Cl-]
InChIInChI=1S/C20H27N5O3.ClH/c1-14(12-15-6-8-16(26)9-7-15)21-10-4-5-11-25-13-22-18-17(25)19(27)24(3)20(28)23(18)2;/h6-9,13-14,21,26H,4-5,10-12H2,1-3H3;1H
InChIKeyNVFVRAPCZWDEBU-UHFFFAOYSA-N
MW421.93 g/mol
LogP-2.88
Rot. Bonds8

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride (PubChem CID 110175147) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
PubChem CID110175147
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
SMILESCC(Cc1ccc(O)cc1)[NH2+]CCCCn1cnc2c1c(=O)n(C)c(=O)n2C.[Cl-]
InChIInChI=1S/C20H27N5O3.ClH/c1-14(12-15-6-8-16(26)9-7-15)21-10-4-5-11-25-13-22-18-17(25)19(27)24(3)20(28)23(18)2;/h6-9,13-14,21,26H,4-5,10-12H2,1-3H3;1H
InChIKeyNVFVRAPCZWDEBU-UHFFFAOYSA-N
XLogP-2.88
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 5-2.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
CID 110175153
1-(3,4-dimethoxyphenyl)propan-2-yl-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butan-2-yl]azanium chloride
CID 110175749
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
(1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride
CID 110183452
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
CID 110180993
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride
CID 110175131

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride (CID 110175147) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride is CC(Cc1ccc(O)cc1)[NH2+]CCCCn1cnc2c1c(=O)n(C)c(=O)n2C.[Cl-].
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride?
The InChIKey is NVFVRAPCZWDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.ClH/c1-14(12-15-6-8-16(26)9-7-15)21-10-4-5-11-25-13-22-18-17(25)19(27)24(3)20(28)23(18)2;/h6-9,13-14,21,26H,4-5,10-12H2,1-3H3;1H.
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride has a molecular weight of 421.93 g/mol, XLogP of -2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride is sourced from PubChem (CID 110175147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).