2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone

C20H21ClFN5O2S — CID 3241050

IUPAC2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN5O2S/c1-12-14(10-15-16(21)4-3-5-17(15)22)13(2)27-19(23-12)24-20(25-27)30-11-18(28)26-6-8-29-9-7-26/h3-5H,6-11H2,1-2H3
InChIKeyIAQNDHNUGXBPNG-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.08
Rot. Bonds5

About 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3241050) has the molecular formula C20H21ClFN5O2S and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID3241050
Molecular FormulaC20H21ClFN5O2S
Molecular Weight449.94 g/mol
Exact Mass449.11
IUPAC Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFN5O2S/c1-12-14(10-15-16(21)4-3-5-17(15)22)13(2)27-19(23-12)24-20(25-27)30-11-18(28)26-6-8-29-9-7-26/h3-5H,6-11H2,1-2H3
InChIKeyIAQNDHNUGXBPNG-UHFFFAOYSA-N
XLogP3.08
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 3241050) is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is IAQNDHNUGXBPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2S/c1-12-14(10-15-16(21)4-3-5-17(15)22)13(2)27-19(23-12)24-20(25-27)30-11-18(28)26-6-8-29-9-7-26/h3-5H,6-11H2,1-2H3.
What are the key properties of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 449.94 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3241050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).