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

C12H16N4O — CID 141111980

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one
SMILESCC#Cc1cnc(N2CCC[C@@H](N)C2)[nH]c1=O
InChIInChI=1S/C12H16N4O/c1-2-4-9-7-14-12(15-11(9)17)16-6-3-5-10(13)8-16/h7,10H,3,5-6,8,13H2,1H3,(H,14,15,17)/t10-/m1/s1
InChIKeyMTBOCWJXYXQUBZ-SNVBAGLBSA-N
MW232.29 g/mol
LogP0.07
Rot. Bonds1

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

2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one (PubChem CID 141111980) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one
PubChem CID141111980
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one
SMILESCC#Cc1cnc(N2CCC[C@@H](N)C2)[nH]c1=O
InChIInChI=1S/C12H16N4O/c1-2-4-9-7-14-12(15-11(9)17)16-6-3-5-10(13)8-16/h7,10H,3,5-6,8,13H2,1H3,(H,14,15,17)/t10-/m1/s1
InChIKeyMTBOCWJXYXQUBZ-SNVBAGLBSA-N
XLogP0.07
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-1H-pyrimidin-6-one
CID 141182437
2-(3-aminopiperidin-1-yl)-5-fluoro-1H-pyrimidin-6-one
CID 149709905
2-[(1-propylpiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 69361416
2-(3-(R)-Amino-piperidin-1-yl)-5-ethynyl-6-oxo-6H-pyrimidin-1-onitrile
CID 86597339
2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136882938
2-[(3R)-3-aminopiperidin-1-yl]-5-(2-trimethylsilylethynyl)-1H-pyrimidin-6-one
CID 141111972
2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-1H-pyrimidin-6-one
CID 141111974
2-[3-(methylamino)piperidin-1-yl]-1H-pyrimidin-6-one;hydrobromide
CID 169083048
2-amino-5-methyl-3-[(4-methyl-1-propan-2-ylpiperazin-2-yl)methyl]-1H-pyrimidin-3-ium-6-one
CID 169986060
2-(methylamino)-5-(piperazin-1-ylmethyl)-1H-pyrimidin-6-one
CID 82509558
2-(dimethylamino)-5-(piperazin-1-ylmethyl)-1H-pyrimidin-6-one
CID 82510907
2-[(3S)-3-aminopiperidin-1-yl]-3,5,6-trimethylpyrimidin-4-one
CID 97619970

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one (CID 141111980) is 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one is CC#Cc1cnc(N2CCC[C@@H](N)C2)[nH]c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one?
The InChIKey is MTBOCWJXYXQUBZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-4-9-7-14-12(15-11(9)17)16-6-3-5-10(13)8-16/h7,10H,3,5-6,8,13H2,1H3,(H,14,15,17)/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one?
2-[(3R)-3-aminopiperidin-1-yl]-5-prop-1-ynyl-1H-pyrimidin-6-one has a molecular weight of 232.29 g/mol, XLogP of 0.07, 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-prop-1-ynyl-1H-pyrimidin-6-one is sourced from PubChem (CID 141111980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).