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

C18H27N5O3 — CID 109302407

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESCCN1CCN(c2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-21-9-11-23(12-10-21)17-19-6-3-15(20-17)16(24)22-7-4-18(5-8-22)25-13-14-26-18/h3,6H,2,4-5,7-14H2,1H3
InChIKeyWNGQJXLCCRNBBJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.60
Rot. Bonds3

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

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone (PubChem CID 109302407) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone
PubChem CID109302407
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESCCN1CCN(c2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-21-9-11-23(12-10-21)17-19-6-3-15(20-17)16(24)22-7-4-18(5-8-22)25-13-14-26-18/h3,6H,2,4-5,7-14H2,1H3
InChIKeyWNGQJXLCCRNBBJ-UHFFFAOYSA-N
XLogP0.60
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone with MolForge

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Related Compounds

4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302711
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326179
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109310002
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N,N-dipropylpyrimidine-4-carboxamide
CID 109309927
[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109116657
[6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20929909
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109302434
N-(4-acetylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109309972
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone (CID 109302407) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone is CCN1CCN(c2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)CC1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The InChIKey is WNGQJXLCCRNBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-21-9-11-23(12-10-21)17-19-6-3-15(20-17)16(24)22-7-4-18(5-8-22)25-13-14-26-18/h3,6H,2,4-5,7-14H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone has a molecular weight of 361.45 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109302407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).