8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C20H27N5O4 — CID 6485849

IUPAC8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(N(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C20H27N5O4/c1-12-7-8-15(9-13(12)2)29-11-14(26)10-25-16-17(21-19(25)22(3)4)23(5)20(28)24(6)18(16)27/h7-9,14,26H,10-11H2,1-6H3
InChIKeyCXQMHQZBCQRZMB-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.56
Rot. Bonds6

About 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6485849) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID6485849
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(OCC(O)Cn2c(N(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C20H27N5O4/c1-12-7-8-15(9-13(12)2)29-11-14(26)10-25-16-17(21-19(25)22(3)4)23(5)20(28)24(6)18(16)27/h7-9,14,26H,10-11H2,1-6H3
InChIKeyCXQMHQZBCQRZMB-UHFFFAOYSA-N
XLogP0.56
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(dimethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805186
8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3147928
8-[2-(diethylamino)ethylamino]-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 16805112
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070
8-amino-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3159091
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 30842718
8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980664
7-[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 30842731
8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41068518
2-[7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
CID 42504033
8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40537562
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 6485849) is 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(OCC(O)Cn2c(N(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C.
What is the InChIKey of 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CXQMHQZBCQRZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-12-7-8-15(9-13(12)2)29-11-14(26)10-25-16-17(21-19(25)22(3)4)23(5)20(28)24(6)18(16)27/h7-9,14,26H,10-11H2,1-6H3.
What are the key properties of 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6485849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).