10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C17H27N5OS — CID 72857891

IUPAC10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C
InChIInChI=1S/C17H27N5OS/c1-4-21-10-8-17(7-5-15(21)23)13-22(12-11-20(17)2)14-6-9-18-16(19-14)24-3/h6,9H,4-5,7-8,10-13H2,1-3H3
InChIKeyFOUJMYPTVAQOSG-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.72
Rot. Bonds3

About 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one

10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72857891) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72857891
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C
InChIInChI=1S/C17H27N5OS/c1-4-21-10-8-17(7-5-15(21)23)13-22(12-11-20(17)2)14-6-9-18-16(19-14)24-3/h6,9H,4-5,7-8,10-13H2,1-3H3
InChIKeyFOUJMYPTVAQOSG-UHFFFAOYSA-N
XLogP1.72
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72857891) is 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CCN1CCC2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C.
What is the InChIKey of 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is FOUJMYPTVAQOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-4-21-10-8-17(7-5-15(21)23)13-22(12-11-20(17)2)14-6-9-18-16(19-14)24-3/h6,9H,4-5,7-8,10-13H2,1-3H3.
What are the key properties of 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 349.50 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72857891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).