(5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

C21H25N5O6S — CID 73346035

IUPAC(5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ncccn4)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C21H25N5O6S/c1-21(19(27)24-20(28)25-21)14-33(29,30)26-11-7-17(8-12-26)32-16-5-3-15(4-6-16)31-13-18-22-9-2-10-23-18/h2-6,9-10,17H,7-8,11-14H2,1H3,(H2,24,25,27,28)/t21-/m1/s1
InChIKeyWLLMTUVXMNKZIA-OAQYLSRUSA-N
MW475.53 g/mol
LogP0.83
Rot. Bonds8

About (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

(5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 73346035) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID73346035
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name(5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ncccn4)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C21H25N5O6S/c1-21(19(27)24-20(28)25-21)14-33(29,30)26-11-7-17(8-12-26)32-16-5-3-15(4-6-16)31-13-18-22-9-2-10-23-18/h2-6,9-10,17H,7-8,11-14H2,1H3,(H2,24,25,27,28)/t21-/m1/s1
InChIKeyWLLMTUVXMNKZIA-OAQYLSRUSA-N
XLogP0.83
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 73346035) is (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ncccn4)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is WLLMTUVXMNKZIA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-21(19(27)24-20(28)25-21)14-33(29,30)26-11-7-17(8-12-26)32-16-5-3-15(4-6-16)31-13-18-22-9-2-10-23-18/h2-6,9-10,17H,7-8,11-14H2,1H3,(H2,24,25,27,28)/t21-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 475.53 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[[4-[4-(pyrimidin-2-ylmethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 73346035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).