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

C22H23N5O2S — CID 3415244

IUPAC6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(O)c(C=NN3CCCCC3c3cccnc3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C22H23N5O2S/c1-15-6-4-8-17(12-15)27-21(29)18(20(28)25-22(27)30)14-24-26-11-3-2-9-19(26)16-7-5-10-23-13-16/h4-8,10,12-14,19,29H,2-3,9,11H2,1H3,(H,25,28,30)
InChIKeyDJUUFGUCVQGZOS-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.87
Rot. Bonds4

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

6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 3415244) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID3415244
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2c(O)c(C=NN3CCCCC3c3cccnc3)c(=O)[nH]c2=S)c1
InChIInChI=1S/C22H23N5O2S/c1-15-6-4-8-17(12-15)27-21(29)18(20(28)25-22(27)30)14-24-26-11-3-2-9-19(26)16-7-5-10-23-13-16/h4-8,10,12-14,19,29H,2-3,9,11H2,1H3,(H,25,28,30)
InChIKeyDJUUFGUCVQGZOS-UHFFFAOYSA-N
XLogP3.87
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1386333
6-hydroxy-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 3312657
1-butyl-6-hydroxy-5-[(E)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135830646
1-butyl-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 136828579
6-hydroxy-1-(3-methylphenyl)-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135493355
1-(4-ethylphenyl)-6-hydroxy-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione;propan-2-ol
CID 135517080
1-(2-chlorophenyl)-6-hydroxy-5-[(E)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135974367
6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135544677
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135915594
6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
CID 136828933
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 3415244) is 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is Cc1cccc(-n2c(O)c(C=NN3CCCCC3c3cccnc3)c(=O)[nH]c2=S)c1.
What is the InChIKey of 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DJUUFGUCVQGZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-6-4-8-17(12-15)27-21(29)18(20(28)25-22(27)30)14-24-26-11-3-2-9-19(26)16-7-5-10-23-13-16/h4-8,10,12-14,19,29H,2-3,9,11H2,1H3,(H,25,28,30).
What are the key properties of 6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-(3-methylphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 421.53 g/mol, XLogP of 3.87, 4 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-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3415244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).