4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine

C18H22BrN5O2S — CID 2982522

IUPAC4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
SMILESBrc1ccc(CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H22BrN5O2S/c19-15-3-1-14(2-4-15)13-27-18-21-16(23-5-9-25-10-6-23)20-17(22-18)24-7-11-26-12-8-24/h1-4H,5-13H2
InChIKeyGLTDIMDIEBBNRU-UHFFFAOYSA-N
MW452.38 g/mol
LogP2.60
Rot. Bonds5

About 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine

4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine (PubChem CID 2982522) has the molecular formula C18H22BrN5O2S and a molecular weight of 452.38 g/mol. Its IUPAC name is 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
PubChem CID2982522
Molecular FormulaC18H22BrN5O2S
Molecular Weight452.38 g/mol
Exact Mass451.07
IUPAC Name4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
SMILESBrc1ccc(CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C18H22BrN5O2S/c19-15-3-1-14(2-4-15)13-27-18-21-16(23-5-9-25-10-6-23)20-17(22-18)24-7-11-26-12-8-24/h1-4H,5-13H2
InChIKeyGLTDIMDIEBBNRU-UHFFFAOYSA-N
XLogP2.60
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine (CID 2982522) is 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine is Brc1ccc(CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
The InChIKey is GLTDIMDIEBBNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2S/c19-15-3-1-14(2-4-15)13-27-18-21-16(23-5-9-25-10-6-23)20-17(22-18)24-7-11-26-12-8-24/h1-4H,5-13H2.
What are the key properties of 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine?
4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine has a molecular weight of 452.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromophenyl)methylsulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 2982522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).