(E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C26H27N5O3S — CID 162673619

IUPAC(E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1
InChIInChI=1S/C26H27N5O3S/c1-19-16-22(4-3-10-27)17-20(2)25(19)34-24-9-11-28-26(30-24)29-23-7-5-21(6-8-23)18-31-12-14-35(32,33)15-13-31/h3-9,11,16-17H,12-15,18H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyQSRHNBXYAIQWSQ-ONEGZZNKSA-N
MW489.60 g/mol
LogP4.40
Rot. Bonds7

About (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 162673619) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID162673619
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name(E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1
InChIInChI=1S/C26H27N5O3S/c1-19-16-22(4-3-10-27)17-20(2)25(19)34-24-9-11-28-26(30-24)29-23-7-5-21(6-8-23)18-31-12-14-35(32,33)15-13-31/h3-9,11,16-17H,12-15,18H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyQSRHNBXYAIQWSQ-ONEGZZNKSA-N
XLogP4.40
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 162673619) is (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.
What is the InChIKey of (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is QSRHNBXYAIQWSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-19-16-22(4-3-10-27)17-20(2)25(19)34-24-9-11-28-26(30-24)29-23-7-5-21(6-8-23)18-31-12-14-35(32,33)15-13-31/h3-9,11,16-17H,12-15,18H2,1-2H3,(H,28,29,30)/b4-3+.
What are the key properties of (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 489.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 162673619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).