4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

C17H23N5O4 — CID 109302711

IUPAC4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)CC1
InChIInChI=1S/C17H23N5O4/c23-13-20-7-9-22(10-8-20)16-18-4-1-14(19-16)15(24)21-5-2-17(3-6-21)25-11-12-26-17/h1,4,13H,2-3,5-12H2
InChIKeyBGYQEOGAWBWXBN-UHFFFAOYSA-N
MW361.40 g/mol
LogP-0.27
Rot. Bonds3

About 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 109302711) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID109302711
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)CC1
InChIInChI=1S/C17H23N5O4/c23-13-20-7-9-22(10-8-20)16-18-4-1-14(19-16)15(24)21-5-2-17(3-6-21)25-11-12-26-17/h1,4,13H,2-3,5-12H2
InChIKeyBGYQEOGAWBWXBN-UHFFFAOYSA-N
XLogP-0.27
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109302407
4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109084662
4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302856
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109310002
4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302704
[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
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545
4-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155001
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108985968
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N,N-dipropylpyrimidine-4-carboxamide
CID 109309927
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 109302711) is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nccc(C(=O)N3CCC4(CC3)OCCO4)n2)CC1.
What is the InChIKey of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is BGYQEOGAWBWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c23-13-20-7-9-22(10-8-20)16-18-4-1-14(19-16)15(24)21-5-2-17(3-6-21)25-11-12-26-17/h1,4,13H,2-3,5-12H2.
What are the key properties of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 361.40 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).