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

C14H22N6O4 — CID 74776522

IUPAC2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(=O)O)CC1
InChIInChI=1S/C14H22N6O4/c1-3-18-4-6-19(7-5-18)13-15-11-10(20(13)8-9(21)22)12(23)16-14(24)17(11)2/h10-11H,3-8H2,1-2H3,(H,21,22)(H,16,23,24)
InChIKeyQJRMXULSOOKYRR-UHFFFAOYSA-N
MW338.37 g/mol
LogP-1.74
Rot. Bonds3

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

2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (PubChem CID 74776522) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
PubChem CID74776522
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
SMILESCCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(=O)O)CC1
InChIInChI=1S/C14H22N6O4/c1-3-18-4-6-19(7-5-18)13-15-11-10(20(13)8-9(21)22)12(23)16-14(24)17(11)2/h10-11H,3-8H2,1-2H3,(H,21,22)(H,16,23,24)
InChIKeyQJRMXULSOOKYRR-UHFFFAOYSA-N
XLogP-1.74
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690157
N-ethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690184
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The IUPAC name of 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid (CID 74776522) is 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The canonical SMILES for 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is CCN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC(=O)O)CC1.
What is the InChIKey of 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
The InChIKey is QJRMXULSOOKYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O4/c1-3-18-4-6-19(7-5-18)13-15-11-10(20(13)8-9(21)22)12(23)16-14(24)17(11)2/h10-11H,3-8H2,1-2H3,(H,21,22)(H,16,23,24).
What are the key properties of 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid?
2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid has a molecular weight of 338.37 g/mol, XLogP of -1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid is sourced from PubChem (CID 74776522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).