1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]

C20H25N3O2S — CID 135114610

IUPAC1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
SMILESCS(=O)(=O)CCN1CCCC2(CCc3cnc(-c4ccccc4)nc32)C1
InChIInChI=1S/C20H25N3O2S/c1-26(24,25)13-12-23-11-5-9-20(15-23)10-8-17-14-21-19(22-18(17)20)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13,15H2,1H3
InChIKeyUMRGDYYXECIFBV-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.47
Rot. Bonds4

About 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]

1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] (PubChem CID 135114610) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine].

Molecular Properties

Compound Name1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
PubChem CID135114610
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
SMILESCS(=O)(=O)CCN1CCCC2(CCc3cnc(-c4ccccc4)nc32)C1
InChIInChI=1S/C20H25N3O2S/c1-26(24,25)13-12-23-11-5-9-20(15-23)10-8-17-14-21-19(22-18(17)20)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13,15H2,1H3
InChIKeyUMRGDYYXECIFBV-UHFFFAOYSA-N
XLogP2.47
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
The IUPAC name of 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] (CID 135114610) is 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine].
What is the SMILES notation for 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
The canonical SMILES for 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] is CS(=O)(=O)CCN1CCCC2(CCc3cnc(-c4ccccc4)nc32)C1.
What is the InChIKey of 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
The InChIKey is UMRGDYYXECIFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-26(24,25)13-12-23-11-5-9-20(15-23)10-8-17-14-21-19(22-18(17)20)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13,15H2,1H3.
What are the key properties of 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] has a molecular weight of 371.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methylsulfonylethyl)-2-phenylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] is sourced from PubChem (CID 135114610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).