4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine

C16H19F2N7OS — CID 121334491

IUPAC4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine
SMILESFC(F)c1ncncc1-c1nc(N2CCOCC2)nc(N2CCSCC2)n1
InChIInChI=1S/C16H19F2N7OS/c17-13(18)12-11(9-19-10-20-12)14-21-15(24-1-5-26-6-2-24)23-16(22-14)25-3-7-27-8-4-25/h9-10,13H,1-8H2
InChIKeyCTLXRRQDORDSNH-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.66
Rot. Bonds4

About 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine

4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine (PubChem CID 121334491) has the molecular formula C16H19F2N7OS and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine
PubChem CID121334491
Molecular FormulaC16H19F2N7OS
Molecular Weight395.44 g/mol
Exact Mass395.13
IUPAC Name4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine
SMILESFC(F)c1ncncc1-c1nc(N2CCOCC2)nc(N2CCSCC2)n1
InChIInChI=1S/C16H19F2N7OS/c17-13(18)12-11(9-19-10-20-12)14-21-15(24-1-5-26-6-2-24)23-16(22-14)25-3-7-27-8-4-25/h9-10,13H,1-8H2
InChIKeyCTLXRRQDORDSNH-UHFFFAOYSA-N
XLogP1.66
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine (CID 121334491) is 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine is FC(F)c1ncncc1-c1nc(N2CCOCC2)nc(N2CCSCC2)n1.
What is the InChIKey of 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The InChIKey is CTLXRRQDORDSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N7OS/c17-13(18)12-11(9-19-10-20-12)14-21-15(24-1-5-26-6-2-24)23-16(22-14)25-3-7-27-8-4-25/h9-10,13H,1-8H2.
What are the key properties of 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine has a molecular weight of 395.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 121334491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).