(E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine

C21H24N6S — CID 143436239

IUPAC(E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine
SMILESCC1=CC/C(=N\c2cc(N3CCSCC3)nc(/C=C/c3ccccc3)n2)NN1
InChIInChI=1S/C21H24N6S/c1-16-7-9-19(26-25-16)23-20-15-21(27-11-13-28-14-12-27)24-18(22-20)10-8-17-5-3-2-4-6-17/h2-8,10,15,25H,9,11-14H2,1H3,(H,22,23,24,26)/b10-8+
InChIKeyOGTBMVQIFWZTSL-CSKARUKUSA-N
MW392.53 g/mol
LogP3.63
Rot. Bonds4

About (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine

(E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine (PubChem CID 143436239) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine.

Molecular Properties

Compound Name(E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine
PubChem CID143436239
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name(E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine
SMILESCC1=CC/C(=N\c2cc(N3CCSCC3)nc(/C=C/c3ccccc3)n2)NN1
InChIInChI=1S/C21H24N6S/c1-16-7-9-19(26-25-16)23-20-15-21(27-11-13-28-14-12-27)24-18(22-20)10-8-17-5-3-2-4-6-17/h2-8,10,15,25H,9,11-14H2,1H3,(H,22,23,24,26)/b10-8+
InChIKeyOGTBMVQIFWZTSL-CSKARUKUSA-N
XLogP3.63
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[6-(4-methylpiperazin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]-1,4-dihydropyrazol-5-imine
CID 137146950
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 58571305
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
2-[(E)-2-phenylethenyl]-4-piperidin-1-ylpyrimidine
CID 42641303
4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
CID 18763679
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 58571320
2-[(E)-2-phenylethenyl]-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 42641419
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine?
The IUPAC name of (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine (CID 143436239) is (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine.
What is the SMILES notation for (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine?
The canonical SMILES for (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine is CC1=CC/C(=N\c2cc(N3CCSCC3)nc(/C=C/c3ccccc3)n2)NN1.
What is the InChIKey of (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine?
The InChIKey is OGTBMVQIFWZTSL-CSKARUKUSA-N. The full InChI is InChI=1S/C21H24N6S/c1-16-7-9-19(26-25-16)23-20-15-21(27-11-13-28-14-12-27)24-18(22-20)10-8-17-5-3-2-4-6-17/h2-8,10,15,25H,9,11-14H2,1H3,(H,22,23,24,26)/b10-8+.
What are the key properties of (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine?
(E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine has a molecular weight of 392.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-N-[2-[(E)-2-phenylethenyl]-6-thiomorpholin-4-ylpyrimidin-4-yl]-2,4-dihydro-1H-pyridazin-3-imine is sourced from PubChem (CID 143436239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).