5-(isocyanomethyl)pyrimidine

C6H5N3 — CID 83478566

IUPAC5-(isocyanomethyl)pyrimidine
SMILES[C-]#[N+]Cc1cncnc1
InChIInChI=1S/C6H5N3/c1-7-2-6-3-8-5-9-4-6/h3-5H,2H2
InChIKeyNIQNLCPDISFDIC-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.90
Rot. Bonds1

About 5-(isocyanomethyl)pyrimidine

5-(isocyanomethyl)pyrimidine (PubChem CID 83478566) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 5-(isocyanomethyl)pyrimidine.

Molecular Properties

Compound Name5-(isocyanomethyl)pyrimidine
PubChem CID83478566
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name5-(isocyanomethyl)pyrimidine
SMILES[C-]#[N+]Cc1cncnc1
InChIInChI=1S/C6H5N3/c1-7-2-6-3-8-5-9-4-6/h3-5H,2H2
InChIKeyNIQNLCPDISFDIC-UHFFFAOYSA-N
XLogP0.90
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(isocyanomethyl)pyrimidine?
The IUPAC name of 5-(isocyanomethyl)pyrimidine (CID 83478566) is 5-(isocyanomethyl)pyrimidine.
What is the SMILES notation for 5-(isocyanomethyl)pyrimidine?
The canonical SMILES for 5-(isocyanomethyl)pyrimidine is [C-]#[N+]Cc1cncnc1.
What is the InChIKey of 5-(isocyanomethyl)pyrimidine?
The InChIKey is NIQNLCPDISFDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c1-7-2-6-3-8-5-9-4-6/h3-5H,2H2.
What are the key properties of 5-(isocyanomethyl)pyrimidine?
5-(isocyanomethyl)pyrimidine has a molecular weight of 119.13 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanomethyl)pyrimidine is sourced from PubChem (CID 83478566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).