3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride

C20H27ClN4O3 — CID 119519138

IUPAC3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride
SMILESCC(N)C1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-15(21)17-7-10-22(11-8-17)19(26)14-24-18(25)9-12-23(20(24)27)13-16-5-3-2-4-6-16;/h2-6,9,12,15,17H,7-8,10-11,13-14,21H2,1H3;1H
InChIKeyONMSWBZOUKIVDC-UHFFFAOYSA-N
MW406.91 g/mol
LogP1.07
Rot. Bonds5

About 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride

3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride (PubChem CID 119519138) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride
PubChem CID119519138
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride
SMILESCC(N)C1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-15(21)17-7-10-22(11-8-17)19(26)14-24-18(25)9-12-23(20(24)27)13-16-5-3-2-4-6-16;/h2-6,9,12,15,17H,7-8,10-11,13-14,21H2,1H3;1H
InChIKeyONMSWBZOUKIVDC-UHFFFAOYSA-N
XLogP1.07
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride with MolForge

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Related Compounds

(3R)-1-[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 129467529
1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 9269366
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119519454
1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione
CID 112823560
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;dihydrochloride
CID 119518883
1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 50755410
(2S)-2-[[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]amino]-N-ethylpropanamide
CID 9470737
N-(3-amino-4-methylpentyl)-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
CID 119659586
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylindol-3-yl)methanone
CID 166240989
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 119519895
3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione
CID 41412063

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride (CID 119519138) is 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride is CC(N)C1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1.Cl.
What is the InChIKey of 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride?
The InChIKey is ONMSWBZOUKIVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.ClH/c1-15(21)17-7-10-22(11-8-17)19(26)14-24-18(25)9-12-23(20(24)27)13-16-5-3-2-4-6-16;/h2-6,9,12,15,17H,7-8,10-11,13-14,21H2,1H3;1H.
What are the key properties of 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride?
3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 119519138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).