6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C17H21N5O2S — CID 1397512

IUPAC6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(O)c(C=NN3CCN(C)CC3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C17H21N5O2S/c1-12-4-3-5-13(10-12)22-16(24)14(15(23)19-17(22)25)11-18-21-8-6-20(2)7-9-21/h3-5,10-11,24H,6-9H2,1-2H3,(H,19,23,25)
InChIKeyCWADYNDTZYIPFX-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.49
Rot. Bonds3

About 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 1397512) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID1397512
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(O)c(C=NN3CCN(C)CC3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C17H21N5O2S/c1-12-4-3-5-13(10-12)22-16(24)14(15(23)19-17(22)25)11-18-21-8-6-20(2)7-9-21/h3-5,10-11,24H,6-9H2,1-2H3,(H,19,23,25)
InChIKeyCWADYNDTZYIPFX-UHFFFAOYSA-N
XLogP1.49
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069
6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 1396805
6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3415244
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4563166
1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 938429
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
6-hydroxy-1-(3-methylphenyl)-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 1202925
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-2,4-dione
CID 135469742
1-(2-chlorophenyl)-6-hydroxy-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1385246

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 1397512) is 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is Cc1cccc(-n2c(O)c(C=NN3CCN(C)CC3)c(=O)[nH]c2=S)c1.
What is the InChIKey of 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CWADYNDTZYIPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-12-4-3-5-13(10-12)22-16(24)14(15(23)19-17(22)25)11-18-21-8-6-20(2)7-9-21/h3-5,10-11,24H,6-9H2,1-2H3,(H,19,23,25).
What are the key properties of 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 359.46 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1397512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).