7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane

C18H28N4S — CID 134594796

IUPAC7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane
SMILESC=C(CC)Sc1ncnc(N2CCCC3(CCN(C)C3)C2)c1C
InChIInChI=1S/C18H28N4S/c1-5-14(2)23-17-15(3)16(19-13-20-17)22-9-6-7-18(12-22)8-10-21(4)11-18/h13H,2,5-12H2,1,3-4H3
InChIKeyYAQITPRWCUFVKY-UHFFFAOYSA-N
MW332.52 g/mol
LogP3.72
Rot. Bonds4

About 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane

7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane (PubChem CID 134594796) has the molecular formula C18H28N4S and a molecular weight of 332.52 g/mol. Its IUPAC name is 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane.

Molecular Properties

Compound Name7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane
PubChem CID134594796
Molecular FormulaC18H28N4S
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC Name7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane
SMILESC=C(CC)Sc1ncnc(N2CCCC3(CCN(C)C3)C2)c1C
InChIInChI=1S/C18H28N4S/c1-5-14(2)23-17-15(3)16(19-13-20-17)22-9-6-7-18(12-22)8-10-21(4)11-18/h13H,2,5-12H2,1,3-4H3
InChIKeyYAQITPRWCUFVKY-UHFFFAOYSA-N
XLogP3.72
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane?
The IUPAC name of 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane (CID 134594796) is 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane.
What is the SMILES notation for 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane?
The canonical SMILES for 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane is C=C(CC)Sc1ncnc(N2CCCC3(CCN(C)C3)C2)c1C.
What is the InChIKey of 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane?
The InChIKey is YAQITPRWCUFVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S/c1-5-14(2)23-17-15(3)16(19-13-20-17)22-9-6-7-18(12-22)8-10-21(4)11-18/h13H,2,5-12H2,1,3-4H3.
What are the key properties of 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane?
7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane has a molecular weight of 332.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-but-1-en-2-ylsulfanyl-5-methylpyrimidin-4-yl)-2-methyl-2,7-diazaspiro[4.5]decane is sourced from PubChem (CID 134594796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).