2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid

C14H21N5O4 — CID 74415402

IUPAC2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(=O)O)CC1
InChIInChI=1S/C14H21N5O4/c1-8-3-5-18(6-4-8)13-15-11-10(19(13)7-9(20)21)12(22)16-14(23)17(11)2/h8,10-11H,3-7H2,1-2H3,(H,20,21)(H,16,22,23)
InChIKeyLUFMENHDJVSEIM-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.65
Rot. Bonds2

About 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid

2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (PubChem CID 74415402) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
PubChem CID74415402
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(=O)O)CC1
InChIInChI=1S/C14H21N5O4/c1-8-3-5-18(6-4-8)13-15-11-10(19(13)7-9(20)21)12(22)16-14(23)17(11)2/h8,10-11H,3-7H2,1-2H3,(H,20,21)(H,16,22,23)
InChIKeyLUFMENHDJVSEIM-UHFFFAOYSA-N
XLogP-0.65
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid with MolForge

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Related Compounds

2-(3-Methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
CID 73257363
3-(3-Methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid
CID 73257365
Ethyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73281555
Methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284492
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
Methyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327362
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365
Ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
7-(2-Hydroxyethyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327765
3-Methyl-8-(4-methylpiperidin-1-yl)-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327766
7-(2-Hydroxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327767
7-(2,3-Dihydroxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327768

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The IUPAC name of 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (CID 74415402) is 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is CC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(=O)O)CC1.
What is the InChIKey of 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The InChIKey is LUFMENHDJVSEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-8-3-5-18(6-4-8)13-15-11-10(19(13)7-9(20)21)12(22)16-14(23)17(11)2/h8,10-11H,3-7H2,1-2H3,(H,20,21)(H,16,22,23).
What are the key properties of 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid has a molecular weight of 323.35 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is sourced from PubChem (CID 74415402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).