[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone

C21H26N4O2 — CID 110142221

IUPAC[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CCC3(CC2)CC(N(C)c2ccccc2)CO3)n1
InChIInChI=1S/C21H26N4O2/c1-16-22-11-8-19(23-16)20(26)25-12-9-21(10-13-25)14-18(15-27-21)24(2)17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3
InChIKeyMLGRIHIXIABKPC-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.69
Rot. Bonds3

About [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone

[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 110142221) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID110142221
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2CCC3(CC2)CC(N(C)c2ccccc2)CO3)n1
InChIInChI=1S/C21H26N4O2/c1-16-22-11-8-19(23-16)20(26)25-12-9-21(10-13-25)14-18(15-27-21)24(2)17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3
InChIKeyMLGRIHIXIABKPC-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone (CID 110142221) is [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)N2CCC3(CC2)CC(N(C)c2ccccc2)CO3)n1.
What is the InChIKey of [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is MLGRIHIXIABKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16-22-11-8-19(23-16)20(26)25-12-9-21(10-13-25)14-18(15-27-21)24(2)17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3.
What are the key properties of [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone?
[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 366.46 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 110142221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).