2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one

C13H13N3O — CID 140746699

IUPAC2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one
SMILES[C-]#[N+]c1cccn2c(=O)cc(C(C)(C)C)nc12
InChIInChI=1S/C13H13N3O/c1-13(2,3)10-8-11(17)16-7-5-6-9(14-4)12(16)15-10/h5-8H,1-3H3
InChIKeyJBIKTICLQGDIIX-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.54
Rot. Bonds

About 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one

2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one (PubChem CID 140746699) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one
PubChem CID140746699
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one
SMILES[C-]#[N+]c1cccn2c(=O)cc(C(C)(C)C)nc12
InChIInChI=1S/C13H13N3O/c1-13(2,3)10-8-11(17)16-7-5-6-9(14-4)12(16)15-10/h5-8H,1-3H3
InChIKeyJBIKTICLQGDIIX-UHFFFAOYSA-N
XLogP2.54
TPSA38.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
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-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one (CID 140746699) is 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one is [C-]#[N+]c1cccn2c(=O)cc(C(C)(C)C)nc12.
What is the InChIKey of 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JBIKTICLQGDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(2,3)10-8-11(17)16-7-5-6-9(14-4)12(16)15-10/h5-8H,1-3H3.
What are the key properties of 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one?
2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 227.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-isocyanopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 140746699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).