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

C18H29N5O2S — CID 70728895

IUPAC10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOCCN1CCC2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C
InChIInChI=1S/C18H29N5O2S/c1-21-10-11-23(15-5-8-19-17(20-15)26-3)14-18(21)6-4-16(24)22(9-7-18)12-13-25-2/h5,8H,4,6-7,9-14H2,1-3H3
InChIKeyMWOQOSLTNRKMAL-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.35
Rot. Bonds5

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

10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70728895) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70728895
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOCCN1CCC2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C
InChIInChI=1S/C18H29N5O2S/c1-21-10-11-23(15-5-8-19-17(20-15)26-3)14-18(21)6-4-16(24)22(9-7-18)12-13-25-2/h5,8H,4,6-7,9-14H2,1-3H3
InChIKeyMWOQOSLTNRKMAL-UHFFFAOYSA-N
XLogP1.35
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70728895) is 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one is COCCN1CCC2(CCC1=O)CN(c1ccnc(SC)n1)CCN2C.
What is the InChIKey of 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is MWOQOSLTNRKMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-21-10-11-23(15-5-8-19-17(20-15)26-3)14-18(21)6-4-16(24)22(9-7-18)12-13-25-2/h5,8H,4,6-7,9-14H2,1-3H3.
What are the key properties of 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 379.53 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methoxyethyl)-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70728895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).