5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one

C16H29N5OS — CID 123278283

IUPAC5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one
SMILESCC(C)(S)c1ncc(N2CCC(CNCCCN)CC2)c(=O)[nH]1
InChIInChI=1S/C16H29N5OS/c1-16(2,23)15-19-11-13(14(22)20-15)21-8-4-12(5-9-21)10-18-7-3-6-17/h11-12,18,23H,3-10,17H2,1-2H3,(H,19,20,22)
InChIKeyCKZBFGNWVSGQGN-UHFFFAOYSA-N
MW339.51 g/mol
LogP1.09
Rot. Bonds7

About 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one

5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one (PubChem CID 123278283) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one
PubChem CID123278283
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one
SMILESCC(C)(S)c1ncc(N2CCC(CNCCCN)CC2)c(=O)[nH]1
InChIInChI=1S/C16H29N5OS/c1-16(2,23)15-19-11-13(14(22)20-15)21-8-4-12(5-9-21)10-18-7-3-6-17/h11-12,18,23H,3-10,17H2,1-2H3,(H,19,20,22)
InChIKeyCKZBFGNWVSGQGN-UHFFFAOYSA-N
XLogP1.09
TPSA87.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one (CID 123278283) is 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one is CC(C)(S)c1ncc(N2CCC(CNCCCN)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is CKZBFGNWVSGQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-16(2,23)15-19-11-13(14(22)20-15)21-8-4-12(5-9-21)10-18-7-3-6-17/h11-12,18,23H,3-10,17H2,1-2H3,(H,19,20,22).
What are the key properties of 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one?
5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 339.51 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminopropylamino)methyl]piperidin-1-yl]-2-(2-sulfanylpropan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 123278283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).