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

C23H33N5O4 — CID 73327828

IUPAC8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(OCC(O)CN2C(NC3CCCCC3)=NC3C2C(=O)NC(=O)N3C)cc1C
InChIInChI=1S/C23H33N5O4/c1-14-9-10-18(11-15(14)2)32-13-17(29)12-28-19-20(27(3)23(31)26-21(19)30)25-22(28)24-16-7-5-4-6-8-16/h9-11,16-17,19-20,29H,4-8,12-13H2,1-3H3,(H,24,25)(H,26,30,31)
InChIKeySBMSKYHLDILQOI-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.51
Rot. Bonds6

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

8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73327828) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73327828
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCc1ccc(OCC(O)CN2C(NC3CCCCC3)=NC3C2C(=O)NC(=O)N3C)cc1C
InChIInChI=1S/C23H33N5O4/c1-14-9-10-18(11-15(14)2)32-13-17(29)12-28-19-20(27(3)23(31)26-21(19)30)25-22(28)24-16-7-5-4-6-8-16/h9-11,16-17,19-20,29H,4-8,12-13H2,1-3H3,(H,24,25)(H,26,30,31)
InChIKeySBMSKYHLDILQOI-UHFFFAOYSA-N
XLogP1.51
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-(cyclohexylamino)-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78205157
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
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
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156590319
ethyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 74472215
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544
ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 78303392
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 73327828) is 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione is Cc1ccc(OCC(O)CN2C(NC3CCCCC3)=NC3C2C(=O)NC(=O)N3C)cc1C.
What is the InChIKey of 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is SBMSKYHLDILQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-14-9-10-18(11-15(14)2)32-13-17(29)12-28-19-20(27(3)23(31)26-21(19)30)25-22(28)24-16-7-5-4-6-8-16/h9-11,16-17,19-20,29H,4-8,12-13H2,1-3H3,(H,24,25)(H,26,30,31).
What are the key properties of 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 443.55 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).