7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C18H23N5O3 — CID 3439981

IUPAC7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C18H23N5O3/c1-11-5-6-13(7-12(11)2)19-8-14(24)9-23-10-20-16-15(23)17(25)22(4)18(26)21(16)3/h5-7,10,14,19,24H,8-9H2,1-4H3
InChIKeyLGMZOBYWFSOOMS-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.52
Rot. Bonds5

About 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3439981) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3439981
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C18H23N5O3/c1-11-5-6-13(7-12(11)2)19-8-14(24)9-23-10-20-16-15(23)17(25)22(4)18(26)21(16)3/h5-7,10,14,19,24H,8-9H2,1-4H3
InChIKeyLGMZOBYWFSOOMS-UHFFFAOYSA-N
XLogP0.52
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
CID 23964093
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 6924207
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
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-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 3439981) is 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C.
What is the InChIKey of 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LGMZOBYWFSOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-5-6-13(7-12(11)2)19-8-14(24)9-23-10-20-16-15(23)17(25)22(4)18(26)21(16)3/h5-7,10,14,19,24H,8-9H2,1-4H3.
What are the key properties of 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 357.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3439981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).