3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione

C16H27N5O2 — CID 73327766

IUPAC3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CN1C(N2CCC(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N5O2/c1-10(2)9-21-12-13(19(4)16(23)18-14(12)22)17-15(21)20-7-5-11(3)6-8-20/h10-13H,5-9H2,1-4H3,(H,18,22,23)
InChIKeyLUHIGKQRAHJBMX-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.92
Rot. Bonds2

About 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione

3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 73327766) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID73327766
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CN1C(N2CCC(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N5O2/c1-10(2)9-21-12-13(19(4)16(23)18-14(12)22)17-15(21)20-7-5-11(3)6-8-20/h10-13H,5-9H2,1-4H3,(H,18,22,23)
InChIKeyLUHIGKQRAHJBMX-UHFFFAOYSA-N
XLogP0.92
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
1,3-Dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 91531086
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
8-(3-aminopiperidin-1-yl)-7-cyclohexyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454801
8-(3-aminopiperidin-1-yl)-7-cyclopropyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454813
8-(3-aminopiperidin-1-yl)-7-cyclopentyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174466931
3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 9946421
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
3-[(5R)-5-(dimethylamino)hexyl]-1-methyl-4a,6,7,8,10,10a-hexahydropurino[7,8-a]pyrimidine-2,4-dione
CID 10269345

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione (CID 73327766) is 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione is CC(C)CN1C(N2CCC(C)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is LUHIGKQRAHJBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-10(2)9-21-12-13(19(4)16(23)18-14(12)22)17-15(21)20-7-5-11(3)6-8-20/h10-13H,5-9H2,1-4H3,(H,18,22,23).
What are the key properties of 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione?
3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 321.43 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).