6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione

C20H24N4O2 — CID 71731241

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H24N4O2/c1-2-3-12-23-18(22-11-7-10-17(21)15-22)13-19(25)24(20(23)26)14-16-8-5-4-6-9-16/h4-6,8-9,13,17H,7,10-12,14-15,21H2,1H3/t17-/m1/s1
InChIKeyGEASAYGDKVRAMO-QGZVFWFLSA-N
MW352.44 g/mol
LogP1.01
Rot. Bonds4

About 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione (PubChem CID 71731241) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione
PubChem CID71731241
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H24N4O2/c1-2-3-12-23-18(22-11-7-10-17(21)15-22)13-19(25)24(20(23)26)14-16-8-5-4-6-9-16/h4-6,8-9,13,17H,7,10-12,14-15,21H2,1H3/t17-/m1/s1
InChIKeyGEASAYGDKVRAMO-QGZVFWFLSA-N
XLogP1.01
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione (CID 71731241) is 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione?
The InChIKey is GEASAYGDKVRAMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-2-3-12-23-18(22-11-7-10-17(21)15-22)13-19(25)24(20(23)26)14-16-8-5-4-6-9-16/h4-6,8-9,13,17H,7,10-12,14-15,21H2,1H3/t17-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione?
6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione has a molecular weight of 352.44 g/mol, XLogP of 1.01, 4 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]-3-benzyl-1-but-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 71731241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).