1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone

C22H28N4O3 — CID 109372931

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCCc1cccc(C)c1Nc1cc(C(=O)N2CCC3(CC2)OCCO3)nc(C)n1
InChIInChI=1S/C22H28N4O3/c1-4-17-7-5-6-15(2)20(17)25-19-14-18(23-16(3)24-19)21(27)26-10-8-22(9-11-26)28-12-13-29-22/h5-7,14H,4,8-13H2,1-3H3,(H,23,24,25)
InChIKeyHNRORRWSLOEARH-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.38
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone (PubChem CID 109372931) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone
PubChem CID109372931
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone
SMILESCCc1cccc(C)c1Nc1cc(C(=O)N2CCC3(CC2)OCCO3)nc(C)n1
InChIInChI=1S/C22H28N4O3/c1-4-17-7-5-6-15(2)20(17)25-19-14-18(23-16(3)24-19)21(27)26-10-8-22(9-11-26)28-12-13-29-22/h5-7,14H,4,8-13H2,1-3H3,(H,23,24,25)
InChIKeyHNRORRWSLOEARH-UHFFFAOYSA-N
XLogP3.38
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-ethyl-6-methylphenyl)-2-methylpyrimidin-4-amine
CID 112875061
6-(2-ethyl-6-methylanilino)-2-methylpyrimidine-4-carboxylic acid
CID 82306131
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109372937
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone
CID 109372936
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-ethyl-6-methylanilino)ethanone
CID 109003276
[5-(2-ethyl-6-methylanilino)pyrazin-2-yl]-morpholin-4-ylmethanone
CID 109276475
[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261596
1-[4-[6-(2-ethyl-6-methylanilino)pyridazine-3-carbonyl]piperazin-1-yl]ethanone
CID 109117277
[5-(2,6-dimethylanilino)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109193827
[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365583
N-cyclopentyl-6-(2-ethyl-6-methylanilino)-2-methylpyrimidine-4-carboxamide
CID 109363342
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365378

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone (CID 109372931) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone is CCc1cccc(C)c1Nc1cc(C(=O)N2CCC3(CC2)OCCO3)nc(C)n1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is HNRORRWSLOEARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-17-7-5-6-15(2)20(17)25-19-14-18(23-16(3)24-19)21(27)26-10-8-22(9-11-26)28-12-13-29-22/h5-7,14H,4,8-13H2,1-3H3,(H,23,24,25).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 396.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(2-ethyl-6-methylanilino)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109372931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).