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

C20H28ClN5O3 — CID 110175153

IUPAC[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
SMILESCc1ccc(CC(C)[NH2+]CC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.[Cl-]
InChIInChI=1S/C20H27N5O3.ClH/c1-13-5-7-15(8-6-13)9-14(2)21-10-16(26)11-25-12-22-18-17(25)19(27)24(4)20(28)23(18)3;/h5-8,12,14,16,21,26H,9-11H2,1-4H3;1H
InChIKeyRTQNUMRHYYTMPO-UHFFFAOYSA-N
MW421.93 g/mol
LogP-3.70
Rot. Bonds7

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

[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride (PubChem CID 110175153) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
PubChem CID110175153
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
SMILESCc1ccc(CC(C)[NH2+]CC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.[Cl-]
InChIInChI=1S/C20H27N5O3.ClH/c1-13-5-7-15(8-6-13)9-14(2)21-10-16(26)11-25-12-22-18-17(25)19(27)24(4)20(28)23(18)3;/h5-8,12,14,16,21,26H,9-11H2,1-4H3;1H
InChIKeyRTQNUMRHYYTMPO-UHFFFAOYSA-N
XLogP-3.70
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 5-3.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
CID 110175147
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
CID 110176054
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
CID 110175561
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3439981
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide
CID 3053086

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride?
The IUPAC name of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride (CID 110175153) is [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride.
What is the SMILES notation for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride?
The canonical SMILES for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride is Cc1ccc(CC(C)[NH2+]CC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.[Cl-].
What is the InChIKey of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride?
The InChIKey is RTQNUMRHYYTMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.ClH/c1-13-5-7-15(8-6-13)9-14(2)21-10-16(26)11-25-12-22-18-17(25)19(27)24(4)20(28)23(18)3;/h5-8,12,14,16,21,26H,9-11H2,1-4H3;1H.
What are the key properties of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride?
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride has a molecular weight of 421.93 g/mol, XLogP of -3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride is sourced from PubChem (CID 110175153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).