(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol

C21H25N3O3 — CID 58199093

IUPAC(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol
SMILESOC(c1cncnc1)c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C21H25N3O3/c25-20(17-11-22-14-23-12-17)15-4-5-19-16(10-15)13-26-21(27-19)6-8-24(9-7-21)18-2-1-3-18/h4-5,10-12,14,18,20,25H,1-3,6-9,13H2
InChIKeyXNRFMBGZUBYGSM-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.81
Rot. Bonds3

About (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol

(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol (PubChem CID 58199093) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol.

Molecular Properties

Compound Name(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol
PubChem CID58199093
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol
SMILESOC(c1cncnc1)c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C21H25N3O3/c25-20(17-11-22-14-23-12-17)15-4-5-19-16(10-15)13-26-21(27-19)6-8-24(9-7-21)18-2-1-3-18/h4-5,10-12,14,18,20,25H,1-3,6-9,13H2
InChIKeyXNRFMBGZUBYGSM-UHFFFAOYSA-N
XLogP2.81
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol?
The IUPAC name of (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol (CID 58199093) is (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol.
What is the SMILES notation for (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol?
The canonical SMILES for (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol is OC(c1cncnc1)c1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol?
The InChIKey is XNRFMBGZUBYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(17-11-22-14-23-12-17)15-4-5-19-16(10-15)13-26-21(27-19)6-8-24(9-7-21)18-2-1-3-18/h4-5,10-12,14,18,20,25H,1-3,6-9,13H2.
What are the key properties of (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol?
(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol has a molecular weight of 367.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol is sourced from PubChem (CID 58199093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).