7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione

C17H22ClN5O4 — CID 78212792

IUPAC7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN(C)C1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5O4/c1-21(2)16-19-14-13(15(25)20-17(26)22(14)3)23(16)8-11(24)9-27-12-6-4-10(18)5-7-12/h4-7,11,13-14,24H,8-9H2,1-3H3,(H,20,25,26)
InChIKeyMZWHYSIQKACQHX-UHFFFAOYSA-N
MW395.85 g/mol
LogP0.19
Rot. Bonds5

About 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78212792) has the molecular formula C17H22ClN5O4 and a molecular weight of 395.85 g/mol. Its IUPAC name is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78212792
Molecular FormulaC17H22ClN5O4
Molecular Weight395.85 g/mol
Exact Mass395.14
IUPAC Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN(C)C1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5O4/c1-21(2)16-19-14-13(15(25)20-17(26)22(14)3)23(16)8-11(24)9-27-12-6-4-10(18)5-7-12/h4-7,11,13-14,24H,8-9H2,1-3H3,(H,20,25,26)
InChIKeyMZWHYSIQKACQHX-UHFFFAOYSA-N
XLogP0.19
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 74472215
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 74692693
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828
ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 78303392
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544
7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303122
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78212792) is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione is CN(C)C1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MZWHYSIQKACQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O4/c1-21(2)16-19-14-13(15(25)20-17(26)22(14)3)23(16)8-11(24)9-27-12-6-4-10(18)5-7-12/h4-7,11,13-14,24H,8-9H2,1-3H3,(H,20,25,26).
What are the key properties of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione?
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 395.85 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).