3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile

C24H25N5O2S — CID 162657920

IUPAC3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)CC3)cc2)n1
InChIInChI=1S/C24H25N5O2S/c1-17-13-20(15-25)14-18(2)23(17)31-22-7-8-26-24(28-22)27-21-5-3-19(4-6-21)16-29-9-11-32(30)12-10-29/h3-8,13-14H,9-12,16H2,1-2H3,(H,26,27,28)
InChIKeyXTOXZAUDPJYNJW-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.07
Rot. Bonds6

About 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 162657920) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile
PubChem CID162657920
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)CC3)cc2)n1
InChIInChI=1S/C24H25N5O2S/c1-17-13-20(15-25)14-18(2)23(17)31-22-7-8-26-24(28-22)27-21-5-3-19(4-6-21)16-29-9-11-32(30)12-10-29/h3-8,13-14H,9-12,16H2,1-2H3,(H,26,27,28)
InChIKeyXTOXZAUDPJYNJW-UHFFFAOYSA-N
XLogP4.07
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile (CID 162657920) is 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)CC3)cc2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is XTOXZAUDPJYNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17-13-20(15-25)14-18(2)23(17)31-22-7-8-26-24(28-22)27-21-5-3-19(4-6-21)16-29-9-11-32(30)12-10-29/h3-8,13-14H,9-12,16H2,1-2H3,(H,26,27,28).
What are the key properties of 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 447.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 162657920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).