5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid

C13H14N4O2 — CID 164829643

IUPAC5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
SMILES[C-]#[N+]c1ccnc(N2CCC(C(=O)O)C3(CC3)C2)n1
InChIInChI=1S/C13H14N4O2/c1-14-10-2-6-15-12(16-10)17-7-3-9(11(18)19)13(8-17)4-5-13/h2,6,9H,3-5,7-8H2,(H,18,19)
InChIKeyLFVHULYLSXACKJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.72
Rot. Bonds2

About 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid

5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid (PubChem CID 164829643) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid.

Molecular Properties

Compound Name5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
PubChem CID164829643
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
SMILES[C-]#[N+]c1ccnc(N2CCC(C(=O)O)C3(CC3)C2)n1
InChIInChI=1S/C13H14N4O2/c1-14-10-2-6-15-12(16-10)17-7-3-9(11(18)19)13(8-17)4-5-13/h2,6,9H,3-5,7-8H2,(H,18,19)
InChIKeyLFVHULYLSXACKJ-UHFFFAOYSA-N
XLogP1.72
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxypyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl chloride
CID 155273088
2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide
CID 155277212
2-pyrimidin-2-yl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 122160567
[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidin-2-yl]-[3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidin-4-yl]methanone
CID 168838991
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[5-(6-isocyanopyrimidin-4-yl)-5-azaspiro[2.5]octan-8-yl]methanone
CID 164829703
1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 170002296
2-(5-chloropyrimidin-2-yl)-2-azaspiro[4.5]decane-4-carboxylic acid
CID 122160569
3-amino-1-(4-ethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325451
3-amino-1-(4-propan-2-yloxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325349
2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553688
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553915

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The IUPAC name of 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid (CID 164829643) is 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid.
What is the SMILES notation for 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The canonical SMILES for 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid is [C-]#[N+]c1ccnc(N2CCC(C(=O)O)C3(CC3)C2)n1.
What is the InChIKey of 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
The InChIKey is LFVHULYLSXACKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-14-10-2-6-15-12(16-10)17-7-3-9(11(18)19)13(8-17)4-5-13/h2,6,9H,3-5,7-8H2,(H,18,19).
What are the key properties of 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid?
5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanopyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid is sourced from PubChem (CID 164829643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).