(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone

C19H21N3O3 — CID 127252504

IUPAC(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CC3(COC(Cc4cncnc4)C3)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-24-16-4-2-15(3-5-16)18(23)22-10-19(11-22)7-17(25-12-19)6-14-8-20-13-21-9-14/h2-5,8-9,13,17H,6-7,10-12H2,1H3
InChIKeyXEQJWKYWGSYXPJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.96
Rot. Bonds4

About (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone

(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 127252504) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID127252504
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CC3(COC(Cc4cncnc4)C3)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-24-16-4-2-15(3-5-16)18(23)22-10-19(11-22)7-17(25-12-19)6-14-8-20-13-21-9-14/h2-5,8-9,13,17H,6-7,10-12H2,1H3
InChIKeyXEQJWKYWGSYXPJ-UHFFFAOYSA-N
XLogP1.96
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

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Related Compounds

phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 125009346
(2-methylpyrazol-3-yl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 110138594
oxan-4-yl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 125004221
(4-fluorophenyl)-[(7R)-7-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124989124
(7S)-2-(2-methoxyethyl)-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124987304
2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138596
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
[(8S)-8-(cyclopropylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(4-methoxyphenyl)methanone
CID 124819828
[(3R)-3-(pyrazin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone
CID 125015393
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
(3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155868446
[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 124994504

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone (CID 127252504) is (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone is COc1ccc(C(=O)N2CC3(COC(Cc4cncnc4)C3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is XEQJWKYWGSYXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-16-4-2-15(3-5-16)18(23)22-10-19(11-22)7-17(25-12-19)6-14-8-20-13-21-9-14/h2-5,8-9,13,17H,6-7,10-12H2,1H3.
What are the key properties of (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone?
(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 127252504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).