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

C23H25N5O2 — CID 71731356

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O
InChIInChI=1S/C23H25N5O2/c1-2-3-13-27-21(26-12-6-8-18(24)15-26)14-22(29)28(23(27)30)16-19-11-10-17-7-4-5-9-20(17)25-19/h4-5,7,9-11,14,18H,6,8,12-13,15-16,24H2,1H3/t18-/m1/s1
InChIKeyUQXZWOAEVRHHOF-GOSISDBHSA-N
MW403.49 g/mol
LogP1.56
Rot. Bonds4

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

6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione (PubChem CID 71731356) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
PubChem CID71731356
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O
InChIInChI=1S/C23H25N5O2/c1-2-3-13-27-21(26-12-6-8-18(24)15-26)14-22(29)28(23(27)30)16-19-11-10-17-7-4-5-9-20(17)25-19/h4-5,7,9-11,14,18H,6,8,12-13,15-16,24H2,1H3/t18-/m1/s1
InChIKeyUQXZWOAEVRHHOF-GOSISDBHSA-N
XLogP1.56
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione (CID 71731356) is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is UQXZWOAEVRHHOF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-3-13-27-21(26-12-6-8-18(24)15-26)14-22(29)28(23(27)30)16-19-11-10-17-7-4-5-9-20(17)25-19/h4-5,7,9-11,14,18H,6,8,12-13,15-16,24H2,1H3/t18-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione?
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 403.49 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-(quinolin-2-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 71731356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).