2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one

C17H17N3O2 — CID 175849353

IUPAC2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one
SMILESO=C1CC2(C1)CN(c1nccc(COc3ccccc3)n1)C2
InChIInChI=1S/C17H17N3O2/c21-14-8-17(9-14)11-20(12-17)16-18-7-6-13(19-16)10-22-15-4-2-1-3-5-15/h1-7H,8-12H2
InChIKeyBATJRDMYCZVBFL-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.22
Rot. Bonds4

About 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one

2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one (PubChem CID 175849353) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one.

Molecular Properties

Compound Name2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one
PubChem CID175849353
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one
SMILESO=C1CC2(C1)CN(c1nccc(COc3ccccc3)n1)C2
InChIInChI=1S/C17H17N3O2/c21-14-8-17(9-14)11-20(12-17)16-18-7-6-13(19-16)10-22-15-4-2-1-3-5-15/h1-7H,8-12H2
InChIKeyBATJRDMYCZVBFL-UHFFFAOYSA-N
XLogP2.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid
CID 175849412
2-[4-(methoxymethyl)pyrimidin-2-yl]-6-methyl-2,6-diazaspiro[3.3]heptane
CID 176625990
4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide
CID 171612537
2-chloro-3-methyl-4-[4-(phenoxymethyl)pyrimidin-2-yl]morpholine
CID 174501859
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 176625824
2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176625502
6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176626260
[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid
CID 174239000
1-phenyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanesulfonamide
CID 91967200
2-(phenoxymethyl)-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 90645513
2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane
CID 176625968
3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 163378431

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one?
The IUPAC name of 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one (CID 175849353) is 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one.
What is the SMILES notation for 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one?
The canonical SMILES for 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one is O=C1CC2(C1)CN(c1nccc(COc3ccccc3)n1)C2.
What is the InChIKey of 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one?
The InChIKey is BATJRDMYCZVBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-14-8-17(9-14)11-20(12-17)16-18-7-6-13(19-16)10-22-15-4-2-1-3-5-15/h1-7H,8-12H2.
What are the key properties of 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one?
2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one has a molecular weight of 295.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenoxymethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-one is sourced from PubChem (CID 175849353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).