[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C22H28N4O3 — CID 109261596

IUPAC[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCCc1cccc(CC)c1Nc1ncc(C(=O)N2CCC3(CC2)OCCO3)cn1
InChIInChI=1S/C22H28N4O3/c1-3-16-6-5-7-17(4-2)19(16)25-21-23-14-18(15-24-21)20(27)26-10-8-22(9-11-26)28-12-13-29-22/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,23,24,25)
InChIKeyLDUSYYKFLGRLMI-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.32
Rot. Bonds5

About [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 109261596) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID109261596
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCCc1cccc(CC)c1Nc1ncc(C(=O)N2CCC3(CC2)OCCO3)cn1
InChIInChI=1S/C22H28N4O3/c1-3-16-6-5-7-17(4-2)19(16)25-21-23-14-18(15-24-21)20(27)26-10-8-22(9-11-26)28-12-13-29-22/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,23,24,25)
InChIKeyLDUSYYKFLGRLMI-UHFFFAOYSA-N
XLogP3.32
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
CID 109261589
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylanilino)pyrimidin-5-yl]methanone
CID 109261590
[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261603
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methoxyanilino)pyrimidin-5-yl]methanone
CID 109261611
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(pentylamino)pyrimidin-5-yl]methanone
CID 109261570
[2-(2,5-dimethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261584
[2-(2-ethyl-6-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249998
[2-(2,6-diethylanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264341
[2-(cyclopropylamino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109247511
[6-(2,6-difluoroanilino)-3-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109160098
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]methanone
CID 109261615
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(2-ethylanilino)-2-pyridinyl]methanone
CID 109193829

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 109261596) is [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is CCc1cccc(CC)c1Nc1ncc(C(=O)N2CCC3(CC2)OCCO3)cn1.
What is the InChIKey of [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is LDUSYYKFLGRLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-16-6-5-7-17(4-2)19(16)25-21-23-14-18(15-24-21)20(27)26-10-8-22(9-11-26)28-12-13-29-22/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,23,24,25).
What are the key properties of [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 109261596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).