4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine

C16H19N7OS — CID 50741376

IUPAC4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine
SMILESCCSc1nc2ncc(-c3ccnc(N4CCOCC4)n3)c(C)n2n1
InChIInChI=1S/C16H19N7OS/c1-3-25-16-20-15-18-10-12(11(2)23(15)21-16)13-4-5-17-14(19-13)22-6-8-24-9-7-22/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJXAZJVRSEGYVFQ-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.84
Rot. Bonds4

About 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine

4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine (PubChem CID 50741376) has the molecular formula C16H19N7OS and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine
PubChem CID50741376
Molecular FormulaC16H19N7OS
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine
SMILESCCSc1nc2ncc(-c3ccnc(N4CCOCC4)n3)c(C)n2n1
InChIInChI=1S/C16H19N7OS/c1-3-25-16-20-15-18-10-12(11(2)23(15)21-16)13-4-5-17-14(19-13)22-6-8-24-9-7-22/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJXAZJVRSEGYVFQ-UHFFFAOYSA-N
XLogP1.84
TPSA81.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine (CID 50741376) is 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine is CCSc1nc2ncc(-c3ccnc(N4CCOCC4)n3)c(C)n2n1.
What is the InChIKey of 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine?
The InChIKey is JXAZJVRSEGYVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7OS/c1-3-25-16-20-15-18-10-12(11(2)23(15)21-16)13-4-5-17-14(19-13)22-6-8-24-9-7-22/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine?
4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine has a molecular weight of 357.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 50741376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).