[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium

C23H33N4O3+ — CID 9265608

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
SMILESCCn1c(=O)c(C(=O)C[NH2+]C2CCCCCCC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H32N4O3/c1-2-26-22(29)20(19(28)15-25-18-13-9-4-3-5-10-14-18)21(24)27(23(26)30)16-17-11-7-6-8-12-17/h6-8,11-12,18,25H,2-5,9-10,13-16,24H2,1H3/p+1
InChIKeyKJYJTZYTTJWDPO-UHFFFAOYSA-O
MW413.54 g/mol
LogP1.52
Rot. Bonds7

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium (PubChem CID 9265608) has the molecular formula C23H33N4O3+ and a molecular weight of 413.54 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
PubChem CID9265608
Molecular FormulaC23H33N4O3+
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
SMILESCCn1c(=O)c(C(=O)C[NH2+]C2CCCCCCC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H32N4O3/c1-2-26-22(29)20(19(28)15-25-18-13-9-4-3-5-10-14-18)21(24)27(23(26)30)16-17-11-7-6-8-12-17/h6-8,11-12,18,25H,2-5,9-10,13-16,24H2,1H3/p+1
InChIKeyKJYJTZYTTJWDPO-UHFFFAOYSA-O
XLogP1.52
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium with MolForge

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Launch Full Analysis

Related Compounds

6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2105210
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 8931097
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 26006311
6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2-dimethylpropyl)formamide
CID 169167959
6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
CID 16577799
2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
CID 169167801
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium (CID 9265608) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium is CCn1c(=O)c(C(=O)C[NH2+]C2CCCCCCC2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium?
The InChIKey is KJYJTZYTTJWDPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N4O3/c1-2-26-22(29)20(19(28)15-25-18-13-9-4-3-5-10-14-18)21(24)27(23(26)30)16-17-11-7-6-8-12-17/h6-8,11-12,18,25H,2-5,9-10,13-16,24H2,1H3/p+1.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium has a molecular weight of 413.54 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium is sourced from PubChem (CID 9265608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).