4-isocyano-2-propan-2-ylpyrimidine

C8H9N3 — CID 84649154

IUPAC4-isocyano-2-propan-2-ylpyrimidine
SMILES[C-]#[N+]c1ccnc(C(C)C)n1
InChIInChI=1S/C8H9N3/c1-6(2)8-10-5-4-7(9-3)11-8/h4-6H,1-2H3
InChIKeyNGBJRZCOEGVMST-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.15
Rot. Bonds1

About 4-isocyano-2-propan-2-ylpyrimidine

4-isocyano-2-propan-2-ylpyrimidine (PubChem CID 84649154) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-isocyano-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-isocyano-2-propan-2-ylpyrimidine
PubChem CID84649154
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name4-isocyano-2-propan-2-ylpyrimidine
SMILES[C-]#[N+]c1ccnc(C(C)C)n1
InChIInChI=1S/C8H9N3/c1-6(2)8-10-5-4-7(9-3)11-8/h4-6H,1-2H3
InChIKeyNGBJRZCOEGVMST-UHFFFAOYSA-N
XLogP2.15
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.15
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 4-isocyano-2-propan-2-ylpyrimidine?
The IUPAC name of 4-isocyano-2-propan-2-ylpyrimidine (CID 84649154) is 4-isocyano-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-isocyano-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-isocyano-2-propan-2-ylpyrimidine is [C-]#[N+]c1ccnc(C(C)C)n1.
What is the InChIKey of 4-isocyano-2-propan-2-ylpyrimidine?
The InChIKey is NGBJRZCOEGVMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-6(2)8-10-5-4-7(9-3)11-8/h4-6H,1-2H3.
What are the key properties of 4-isocyano-2-propan-2-ylpyrimidine?
4-isocyano-2-propan-2-ylpyrimidine has a molecular weight of 147.18 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2-propan-2-ylpyrimidine is sourced from PubChem (CID 84649154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).