6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C18H21N5O2S — CID 135429733

IUPAC6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C18H21N5O2S/c1-2-9-22-17(25)14(16(24)21-18(22)26)12-20-23-10-4-3-7-15(23)13-6-5-8-19-11-13/h2,5-6,8,11-12,15,25H,1,3-4,7,9-10H2,(H,21,24,26)/b20-12+
InChIKeyZINCJWVKOXVGSD-UDWIEESQSA-N
MW371.47 g/mol
LogP2.75
Rot. Bonds5

About 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135429733) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135429733
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S
InChIInChI=1S/C18H21N5O2S/c1-2-9-22-17(25)14(16(24)21-18(22)26)12-20-23-10-4-3-7-15(23)13-6-5-8-19-11-13/h2,5-6,8,11-12,15,25H,1,3-4,7,9-10H2,(H,21,24,26)/b20-12+
InChIKeyZINCJWVKOXVGSD-UDWIEESQSA-N
XLogP2.75
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 135429733) is 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(/C=N/N2CCCCC2c2cccnc2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZINCJWVKOXVGSD-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-2-9-22-17(25)14(16(24)21-18(22)26)12-20-23-10-4-3-7-15(23)13-6-5-8-19-11-13/h2,5-6,8,11-12,15,25H,1,3-4,7,9-10H2,(H,21,24,26)/b20-12+.
What are the key properties of 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 371.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135429733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).