7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

C22H32N6O4 — CID 74693285

IUPAC7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCCc1ccc(OCC(O)CN2C(N3CCN(C)CC3)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C22H32N6O4/c1-4-15-5-7-17(8-6-15)32-14-16(29)13-28-18-19(26(3)22(31)24-20(18)30)23-21(28)27-11-9-25(2)10-12-27/h5-8,16,18-19,29H,4,9-14H2,1-3H3,(H,24,30,31)
InChIKeyBSQHXSGFUNMVHD-UHFFFAOYSA-N
MW444.54 g/mol
LogP-0.22
Rot. Bonds6

About 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 74693285) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID74693285
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCCc1ccc(OCC(O)CN2C(N3CCN(C)CC3)=NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C22H32N6O4/c1-4-15-5-7-17(8-6-15)32-14-16(29)13-28-18-19(26(3)22(31)24-20(18)30)23-21(28)27-11-9-25(2)10-12-27/h5-8,16,18-19,29H,4,9-14H2,1-3H3,(H,24,30,31)
InChIKeyBSQHXSGFUNMVHD-UHFFFAOYSA-N
XLogP-0.22
TPSA100.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
ethyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 74472215
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
ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (CID 74693285) is 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is CCc1ccc(OCC(O)CN2C(N3CCN(C)CC3)=NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is BSQHXSGFUNMVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-4-15-5-7-17(8-6-15)32-14-16(29)13-28-18-19(26(3)22(31)24-20(18)30)23-21(28)27-11-9-25(2)10-12-27/h5-8,16,18-19,29H,4,9-14H2,1-3H3,(H,24,30,31).
What are the key properties of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 444.54 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74693285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).