(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone

C21H26N4O — CID 52945255

IUPAC(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H26N4O/c26-20(19-22-11-4-12-23-19)25-15-9-21(10-16-25)7-13-24(14-8-21)17-18-5-2-1-3-6-18/h1-6,11-12H,7-10,13-17H2
InChIKeyYIWYYFDCFJXRTE-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.99
Rot. Bonds3

About (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone

(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone (PubChem CID 52945255) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone
PubChem CID52945255
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H26N4O/c26-20(19-22-11-4-12-23-19)25-15-9-21(10-16-25)7-13-24(14-8-21)17-18-5-2-1-3-6-18/h1-6,11-12H,7-10,13-17H2
InChIKeyYIWYYFDCFJXRTE-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone?
The IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone (CID 52945255) is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone.
What is the SMILES notation for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone?
The canonical SMILES for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone?
The InChIKey is YIWYYFDCFJXRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c26-20(19-22-11-4-12-23-19)25-15-9-21(10-16-25)7-13-24(14-8-21)17-18-5-2-1-3-6-18/h1-6,11-12H,7-10,13-17H2.
What are the key properties of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone?
(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone has a molecular weight of 350.47 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-pyrimidin-2-ylmethanone is sourced from PubChem (CID 52945255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).