4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one

C12H20N4O2 — CID 171359109

IUPAC4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCN2CCC[C@H](O)C2)nc[nH]1
InChIInChI=1S/C12H20N4O2/c17-10-3-1-5-16(8-10)6-2-4-13-11-7-12(18)15-9-14-11/h7,9-10,17H,1-6,8H2,(H2,13,14,15,18)/t10-/m0/s1
InChIKeyWXWQGXSLZPEIEY-JTQLQIEISA-N
MW252.32 g/mol
LogP0.03
Rot. Bonds5

About 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one

4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one (PubChem CID 171359109) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one
PubChem CID171359109
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCCCN2CCC[C@H](O)C2)nc[nH]1
InChIInChI=1S/C12H20N4O2/c17-10-3-1-5-16(8-10)6-2-4-13-11-7-12(18)15-9-14-11/h7,9-10,17H,1-6,8H2,(H2,13,14,15,18)/t10-/m0/s1
InChIKeyWXWQGXSLZPEIEY-JTQLQIEISA-N
XLogP0.03
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one (CID 171359109) is 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one is O=c1cc(NCCCN2CCC[C@H](O)C2)nc[nH]1.
What is the InChIKey of 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one?
The InChIKey is WXWQGXSLZPEIEY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O2/c17-10-3-1-5-16(8-10)6-2-4-13-11-7-12(18)15-9-14-11/h7,9-10,17H,1-6,8H2,(H2,13,14,15,18)/t10-/m0/s1.
What are the key properties of 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one?
4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-3-hydroxypiperidin-1-yl]propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 171359109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).