4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine

C20H16F5N3OS — CID 16581399

IUPAC4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine
SMILESFc1c(F)c(F)c(CSc2nc(CN3CCOCC3)nc3ccccc23)c(F)c1F
InChIInChI=1S/C20H16F5N3OS/c21-15-12(16(22)18(24)19(25)17(15)23)10-30-20-11-3-1-2-4-13(11)26-14(27-20)9-28-5-7-29-8-6-28/h1-4H,5-10H2
InChIKeyZLHQYUOXFZGUDX-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.45
Rot. Bonds5

About 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine

4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine (PubChem CID 16581399) has the molecular formula C20H16F5N3OS and a molecular weight of 441.43 g/mol. Its IUPAC name is 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine
PubChem CID16581399
Molecular FormulaC20H16F5N3OS
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Name4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine
SMILESFc1c(F)c(F)c(CSc2nc(CN3CCOCC3)nc3ccccc23)c(F)c1F
InChIInChI=1S/C20H16F5N3OS/c21-15-12(16(22)18(24)19(25)17(15)23)10-30-20-11-3-1-2-4-13(11)26-14(27-20)9-28-5-7-29-8-6-28/h1-4H,5-10H2
InChIKeyZLHQYUOXFZGUDX-UHFFFAOYSA-N
XLogP4.45
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine (CID 16581399) is 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine is Fc1c(F)c(F)c(CSc2nc(CN3CCOCC3)nc3ccccc23)c(F)c1F.
What is the InChIKey of 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine?
The InChIKey is ZLHQYUOXFZGUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3OS/c21-15-12(16(22)18(24)19(25)17(15)23)10-30-20-11-3-1-2-4-13(11)26-14(27-20)9-28-5-7-29-8-6-28/h1-4H,5-10H2.
What are the key properties of 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine?
4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine has a molecular weight of 441.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]quinazolin-2-yl]methyl]morpholine is sourced from PubChem (CID 16581399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).