1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid

C12H17N5O2 — CID 123615540

IUPAC1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)C1CNCCC12CNCN2c1ncccn1
InChIInChI=1S/C12H17N5O2/c18-10(19)9-6-13-5-2-12(9)7-14-8-17(12)11-15-3-1-4-16-11/h1,3-4,9,13-14H,2,5-8H2,(H,18,19)
InChIKeyWXLHORXAVHMVIL-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.72
Rot. Bonds2

About 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid

1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid (PubChem CID 123615540) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid
PubChem CID123615540
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)C1CNCCC12CNCN2c1ncccn1
InChIInChI=1S/C12H17N5O2/c18-10(19)9-6-13-5-2-12(9)7-14-8-17(12)11-15-3-1-4-16-11/h1,3-4,9,13-14H,2,5-8H2,(H,18,19)
InChIKeyWXLHORXAVHMVIL-UHFFFAOYSA-N
XLogP-0.72
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 4736951
L-Proline, 4-(4-(2-pyrimidinyl)-1-piperazinyl)-, (4S)-
CID 118753184
[2-(Pyrimidin-2-YL)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 90488145
3-(2-Hydroxyethyl)-N-[2-(piperidin-1-YL)ethyl]-1-(pyrimidin-2-YL)pyrrolidine-3-carboxamide
CID 124048374
1-Methyl-2-oxo-8-(2-pyrimidinylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72926052
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}acetic acid
CID 90487992
(3R)-3-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 164629589
(3S,4S)-1-[(1-pyrimidin-2-ylpiperidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121996155
methyl (2S,4R)-1-methyl-4-{[(1-pyrimidin-2-ylpiperidin-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate
CID 50974319
3-Methyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylcarbamoylamino]butanoic acid
CID 20184471
(2-Aminoethylamino) 1-pyrimidin-4-ylpiperidine-3-carboxylate
CID 23086434
5-(4-Pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid (CID 123615540) is 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid is O=C(O)C1CNCCC12CNCN2c1ncccn1.
What is the InChIKey of 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is WXLHORXAVHMVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-10(19)9-6-13-5-2-12(9)7-14-8-17(12)11-15-3-1-4-16-11/h1,3-4,9,13-14H,2,5-8H2,(H,18,19).
What are the key properties of 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 123615540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).