3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile

C24H25N5OS — CID 155678387

IUPAC3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCSCC3)cc2)n1
InChIInChI=1S/C24H25N5OS/c1-17-13-20(15-25)14-18(2)23(17)30-22-7-8-26-24(28-22)27-21-5-3-19(4-6-21)16-29-9-11-31-12-10-29/h3-8,13-14H,9-12,16H2,1-2H3,(H,26,27,28)
InChIKeyVTMUCQVGPGVZSG-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.05
Rot. Bonds6

About 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 155678387) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile
PubChem CID155678387
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCSCC3)cc2)n1
InChIInChI=1S/C24H25N5OS/c1-17-13-20(15-25)14-18(2)23(17)30-22-7-8-26-24(28-22)27-21-5-3-19(4-6-21)16-29-9-11-31-12-10-29/h3-8,13-14H,9-12,16H2,1-2H3,(H,26,27,28)
InChIKeyVTMUCQVGPGVZSG-UHFFFAOYSA-N
XLogP5.05
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile (CID 155678387) is 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCSCC3)cc2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is VTMUCQVGPGVZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-17-13-20(15-25)14-18(2)23(17)30-22-7-8-26-24(28-22)27-21-5-3-19(4-6-21)16-29-9-11-31-12-10-29/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-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[4-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 431.57 g/mol, XLogP of 5.05, 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-(thiomorpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 155678387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).