2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one

C15H22N4O — CID 141111974

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)C#Cc1cnc(N2CCC[C@@H](N)C2)[nH]c1=O
InChIInChI=1S/C15H22N4O/c1-15(2,3)7-6-11-9-17-14(18-13(11)20)19-8-4-5-12(16)10-19/h9,12H,4-5,8,10,16H2,1-3H3,(H,17,18,20)/t12-/m1/s1
InChIKeyFIKLJSNKPOFAKZ-GFCCVEGCSA-N
MW274.37 g/mol
LogP1.10
Rot. Bonds1

About 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one

2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one (PubChem CID 141111974) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one
PubChem CID141111974
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)C#Cc1cnc(N2CCC[C@@H](N)C2)[nH]c1=O
InChIInChI=1S/C15H22N4O/c1-15(2,3)7-6-11-9-17-14(18-13(11)20)19-8-4-5-12(16)10-19/h9,12H,4-5,8,10,16H2,1-3H3,(H,17,18,20)/t12-/m1/s1
InChIKeyFIKLJSNKPOFAKZ-GFCCVEGCSA-N
XLogP1.10
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one (CID 141111974) is 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one is CC(C)(C)C#Cc1cnc(N2CCC[C@@H](N)C2)[nH]c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one?
The InChIKey is FIKLJSNKPOFAKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(2,3)7-6-11-9-17-14(18-13(11)20)19-8-4-5-12(16)10-19/h9,12H,4-5,8,10,16H2,1-3H3,(H,17,18,20)/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one?
2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one has a molecular weight of 274.37 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 141111974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).