(E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

C26H27N5O2S — CID 162645451

IUPAC(E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)CC3)cc2)n1
InChIInChI=1S/C26H27N5O2S/c1-19-16-22(4-3-10-27)17-20(2)25(19)33-24-9-11-28-26(30-24)29-23-7-5-21(6-8-23)18-31-12-14-34(32)15-13-31/h3-9,11,16-17H,12-15,18H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyQZWRXBLAOPTWIV-ONEGZZNKSA-N
MW473.60 g/mol
LogP4.73
Rot. Bonds7

About (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

(E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (PubChem CID 162645451) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
PubChem CID162645451
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name(E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)CC3)cc2)n1
InChIInChI=1S/C26H27N5O2S/c1-19-16-22(4-3-10-27)17-20(2)25(19)33-24-9-11-28-26(30-24)29-23-7-5-21(6-8-23)18-31-12-14-34(32)15-13-31/h3-9,11,16-17H,12-15,18H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyQZWRXBLAOPTWIV-ONEGZZNKSA-N
XLogP4.73
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (CID 162645451) is (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)CC3)cc2)n1.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The InChIKey is QZWRXBLAOPTWIV-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-19-16-22(4-3-10-27)17-20(2)25(19)33-24-9-11-28-26(30-24)29-23-7-5-21(6-8-23)18-31-12-14-34(32)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-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
(E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile has a molecular weight of 473.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 162645451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).