(5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane

C21H28N4S — CID 95726693

IUPAC(5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane
SMILESCSc1nccc(N2CC[C@@]3(CCCN(CCc4ccccc4)C3)C2)n1
InChIInChI=1S/C21H28N4S/c1-26-20-22-12-8-19(23-20)25-15-11-21(17-25)10-5-13-24(16-21)14-9-18-6-3-2-4-7-18/h2-4,6-8,12H,5,9-11,13-17H2,1H3/t21-/m1/s1
InChIKeyWTTLCZKXPIVASH-OAQYLSRUSA-N
MW368.55 g/mol
LogP3.73
Rot. Bonds5

About (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane

(5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane (PubChem CID 95726693) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane
PubChem CID95726693
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name(5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane
SMILESCSc1nccc(N2CC[C@@]3(CCCN(CCc4ccccc4)C3)C2)n1
InChIInChI=1S/C21H28N4S/c1-26-20-22-12-8-19(23-20)25-15-11-21(17-25)10-5-13-24(16-21)14-9-18-6-3-2-4-7-18/h2-4,6-8,12H,5,9-11,13-17H2,1H3/t21-/m1/s1
InChIKeyWTTLCZKXPIVASH-OAQYLSRUSA-N
XLogP3.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane?
The IUPAC name of (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane (CID 95726693) is (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane?
The canonical SMILES for (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane is CSc1nccc(N2CC[C@@]3(CCCN(CCc4ccccc4)C3)C2)n1.
What is the InChIKey of (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane?
The InChIKey is WTTLCZKXPIVASH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N4S/c1-26-20-22-12-8-19(23-20)25-15-11-21(17-25)10-5-13-24(16-21)14-9-18-6-3-2-4-7-18/h2-4,6-8,12H,5,9-11,13-17H2,1H3/t21-/m1/s1.
What are the key properties of (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane?
(5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane has a molecular weight of 368.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 95726693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).