1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

C17H19N3O3S — CID 118739476

IUPAC1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
SMILESCS(=O)(=O)N1CCC2(COCc3cnc(-c4ccccc4)nc32)C1
InChIInChI=1S/C17H19N3O3S/c1-24(21,22)20-8-7-17(11-20)12-23-10-14-9-18-16(19-15(14)17)13-5-3-2-4-6-13/h2-6,9H,7-8,10-12H2,1H3
InChIKeyHRHYQDYCLLAOPS-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.58
Rot. Bonds2

About 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]

1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (PubChem CID 118739476) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].

Molecular Properties

Compound Name1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
PubChem CID118739476
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
SMILESCS(=O)(=O)N1CCC2(COCc3cnc(-c4ccccc4)nc32)C1
InChIInChI=1S/C17H19N3O3S/c1-24(21,22)20-8-7-17(11-20)12-23-10-14-9-18-16(19-15(14)17)13-5-3-2-4-6-13/h2-6,9H,7-8,10-12H2,1H3
InChIKeyHRHYQDYCLLAOPS-UHFFFAOYSA-N
XLogP1.58
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The IUPAC name of 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] (CID 118739476) is 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine].
What is the SMILES notation for 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The canonical SMILES for 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is CS(=O)(=O)N1CCC2(COCc3cnc(-c4ccccc4)nc32)C1.
What is the InChIKey of 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
The InChIKey is HRHYQDYCLLAOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-24(21,22)20-8-7-17(11-20)12-23-10-14-9-18-16(19-15(14)17)13-5-3-2-4-6-13/h2-6,9H,7-8,10-12H2,1H3.
What are the key properties of 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]?
1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] has a molecular weight of 345.42 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylsulfonyl-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine] is sourced from PubChem (CID 118739476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).