[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium

C13H17N6O3+ — CID 118378203

IUPAC[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium
SMILESCc1ncc(C(=O)CN=[N+]=N)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C13H16N6O3/c1-8-15-6-10(11(20)7-16-18-14)12(17-8)9-2-4-19(5-3-9)13(21)22/h6,9,14H,2-5,7H2,1H3/p+1
InChIKeyKZNGLHLMTFGVOW-UHFFFAOYSA-O
MW305.32 g/mol
LogP1.38
Rot. Bonds4

About [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium

[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium (PubChem CID 118378203) has the molecular formula C13H17N6O3+ and a molecular weight of 305.32 g/mol. Its IUPAC name is [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium.

Molecular Properties

Compound Name[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium
PubChem CID118378203
Molecular FormulaC13H17N6O3+
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Name[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium
SMILESCc1ncc(C(=O)CN=[N+]=N)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C13H16N6O3/c1-8-15-6-10(11(20)7-16-18-14)12(17-8)9-2-4-19(5-3-9)13(21)22/h6,9,14H,2-5,7H2,1H3/p+1
InChIKeyKZNGLHLMTFGVOW-UHFFFAOYSA-O
XLogP1.38
TPSA133.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium?
The IUPAC name of [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium (CID 118378203) is [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium.
What is the SMILES notation for [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium?
The canonical SMILES for [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium is Cc1ncc(C(=O)CN=[N+]=N)c(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium?
The InChIKey is KZNGLHLMTFGVOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N6O3/c1-8-15-6-10(11(20)7-16-18-14)12(17-8)9-2-4-19(5-3-9)13(21)22/h6,9,14H,2-5,7H2,1H3/p+1.
What are the key properties of [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium?
[2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium has a molecular weight of 305.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-carboxypiperidin-4-yl)-2-methylpyrimidin-5-yl]-2-oxoethyl]imino-iminoazanium is sourced from PubChem (CID 118378203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).