2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile

C12H13N5O — CID 86597339

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile
SMILESC#Cc1cnc(N2CCC[C@@H](N)C2)n(C#N)c1=O
InChIInChI=1S/C12H13N5O/c1-2-9-6-15-12(17(8-13)11(9)18)16-5-3-4-10(14)7-16/h1,6,10H,3-5,7,14H2/t10-/m1/s1
InChIKeyGLDKQBBPLKIJBQ-SNVBAGLBSA-N
MW243.27 g/mol
LogP-0.52
Rot. Bonds1

About 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile

2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile (PubChem CID 86597339) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile
PubChem CID86597339
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile
SMILESC#Cc1cnc(N2CCC[C@@H](N)C2)n(C#N)c1=O
InChIInChI=1S/C12H13N5O/c1-2-9-6-15-12(17(8-13)11(9)18)16-5-3-4-10(14)7-16/h1,6,10H,3-5,7,14H2/t10-/m1/s1
InChIKeyGLDKQBBPLKIJBQ-SNVBAGLBSA-N
XLogP-0.52
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 5-0.52
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 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile (CID 86597339) is 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile is C#Cc1cnc(N2CCC[C@@H](N)C2)n(C#N)c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile?
The InChIKey is GLDKQBBPLKIJBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-9-6-15-12(17(8-13)11(9)18)16-5-3-4-10(14)7-16/h1,6,10H,3-5,7,14H2/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile?
2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile has a molecular weight of 243.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-ethynyl-6-oxopyrimidine-1-carbonitrile is sourced from PubChem (CID 86597339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).