[2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium

C9H13N3O2 — CID 58832302

IUPAC[2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium
SMILES[CH2-][NH2+]c1cnc(C(C)(C)C(=O)O)nc1
InChIInChI=1S/C9H13N3O2/c1-9(2,8(13)14)7-11-4-6(10-3)5-12-7/h4-5H,3,10H2,1-2H3,(H,13,14)
InChIKeyMTHDRNNPLBWPGQ-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.17
Rot. Bonds3

About [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium

[2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium (PubChem CID 58832302) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium.

Molecular Properties

Compound Name[2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium
PubChem CID58832302
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name[2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium
SMILES[CH2-][NH2+]c1cnc(C(C)(C)C(=O)O)nc1
InChIInChI=1S/C9H13N3O2/c1-9(2,8(13)14)7-11-4-6(10-3)5-12-7/h4-5H,3,10H2,1-2H3,(H,13,14)
InChIKeyMTHDRNNPLBWPGQ-UHFFFAOYSA-N
XLogP-0.17
TPSA79.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium?
The IUPAC name of [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium (CID 58832302) is [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium.
What is the SMILES notation for [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium?
The canonical SMILES for [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium is [CH2-][NH2+]c1cnc(C(C)(C)C(=O)O)nc1.
What is the InChIKey of [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium?
The InChIKey is MTHDRNNPLBWPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-9(2,8(13)14)7-11-4-6(10-3)5-12-7/h4-5H,3,10H2,1-2H3,(H,13,14).
What are the key properties of [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium?
[2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium has a molecular weight of 195.22 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium is sourced from PubChem (CID 58832302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).