6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione

C17H22N4O2 — CID 72707536

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O
InChIInChI=1S/C17H22N4O2/c1-3-5-10-20-15(19-9-7-8-14(18)13-19)12-16(22)21(17(20)23)11-6-4-2/h12,14H,7-11,13,18H2,1-2H3/t14-/m1/s1
InChIKeyOLQXVSOYOOMEQI-CQSZACIVSA-N
MW314.39 g/mol
LogP-0.02
Rot. Bonds3

About 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione (PubChem CID 72707536) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
PubChem CID72707536
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O
InChIInChI=1S/C17H22N4O2/c1-3-5-10-20-15(19-9-7-8-14(18)13-19)12-16(22)21(17(20)23)11-6-4-2/h12,14H,7-11,13,18H2,1-2H3/t14-/m1/s1
InChIKeyOLQXVSOYOOMEQI-CQSZACIVSA-N
XLogP-0.02
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

3-cyclohexyl-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
CID 4141057
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-methylpyrimidine-2,4-dione
CID 72707535
1,3-Dimethyl-6-(2-piperidin-1-ylethylamino)pyrimidine-2,4-dione
CID 657656
3-cyclohexyl-6-(4-ethyl-1-piperazinyl)-2,4(1H,3H)-pyrimidinedione
CID 3571734
1,3-Dimethyl-6-[[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 56821553
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-propylpyrimidine-2,4-dione
CID 145961723
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-hexylpyrimidine-2,4-dione
CID 145961906
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-ethylpyrimidine-2,4-dione
CID 145962833
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-decylpyrimidine-2,4-dione
CID 145963692
1,3-Dimethyl-6-(piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 12816873
6-(3-Aminopiperidin-1-yl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione hydrochloride
CID 132372620
6-(4-Aminopiperidin-1-yl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione dihydrochloride
CID 137951228

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione (CID 72707536) is 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione?
The InChIKey is OLQXVSOYOOMEQI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-5-10-20-15(19-9-7-8-14(18)13-19)12-16(22)21(17(20)23)11-6-4-2/h12,14H,7-11,13,18H2,1-2H3/t14-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione?
6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione has a molecular weight of 314.39 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 72707536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).