6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C20H24N4O2S — CID 1415078

IUPAC6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C20H24N4O2S/c1-2-10-24-19(26)17(18(25)22-20(24)27)13-21-16-8-6-15(7-9-16)14-23-11-4-3-5-12-23/h2,6-9,13,26H,1,3-5,10-12,14H2,(H,22,25,27)/b21-13+
InChIKeyDOFTUYPPHKLSMR-FYJGNVAPSA-N
MW384.51 g/mol
LogP3.53
Rot. Bonds6

About 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 1415078) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID1415078
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C20H24N4O2S/c1-2-10-24-19(26)17(18(25)22-20(24)27)13-21-16-8-6-15(7-9-16)14-23-11-4-3-5-12-23/h2,6-9,13,26H,1,3-5,10-12,14H2,(H,22,25,27)/b21-13+
InChIKeyDOFTUYPPHKLSMR-FYJGNVAPSA-N
XLogP3.53
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-Thioxo-dihydropyrimidine-4,6-dione, 1-phenyl-5-[(2-piperazin-1-yl-ethylamino)methylene]-
CID 1571433
(5E)-1-(2-fluorophenyl)-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1557218
(5E)-6-hydroxy-3-(3-methylphenyl)-5-({[2-(piperidin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1947637
(Z)-1-cyclopropyl-5-(((4-isopropylphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 4203612
5-[[4-(4-Morpholinylmethyl)anilino]methylidene]-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione
CID 1399429
(5Z)-5-({[2-(diethylamino)ethyl]amino}methylidene)-3-(4-ethylphenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1607570
5-[[4-(Diethylamino)anilino]methylidene]-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione
CID 3368525
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597
(5E)-1-cyclopropyl-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 4257337
(E)-1-(4-fluorobenzyl)-5-((piperidin-1-ylamino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135450473
1,3-Diethyl-5-(1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135457340
(5E)-1-(3-methylphenyl)-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1576236

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 1415078) is 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DOFTUYPPHKLSMR-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-2-10-24-19(26)17(18(25)22-20(24)27)13-21-16-8-6-15(7-9-16)14-23-11-4-3-5-12-23/h2,6-9,13,26H,1,3-5,10-12,14H2,(H,22,25,27)/b21-13+.
What are the key properties of 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 384.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1415078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).