2-isocyano-4-methoxy-5-methylpyrimidine

C7H7N3O — CID 169072213

IUPAC2-isocyano-4-methoxy-5-methylpyrimidine
SMILES[C-]#[N+]c1ncc(C)c(OC)n1
InChIInChI=1S/C7H7N3O/c1-5-4-9-7(8-2)10-6(5)11-3/h4H,1,3H3
InChIKeyPCWVUNCRMQCUJS-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.34
Rot. Bonds1

About 2-isocyano-4-methoxy-5-methylpyrimidine

2-isocyano-4-methoxy-5-methylpyrimidine (PubChem CID 169072213) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-isocyano-4-methoxy-5-methylpyrimidine.

Molecular Properties

Compound Name2-isocyano-4-methoxy-5-methylpyrimidine
PubChem CID169072213
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name2-isocyano-4-methoxy-5-methylpyrimidine
SMILES[C-]#[N+]c1ncc(C)c(OC)n1
InChIInChI=1S/C7H7N3O/c1-5-4-9-7(8-2)10-6(5)11-3/h4H,1,3H3
InChIKeyPCWVUNCRMQCUJS-UHFFFAOYSA-N
XLogP1.34
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.34
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-isocyano-4-methoxy-5-methylpyrimidine?
The IUPAC name of 2-isocyano-4-methoxy-5-methylpyrimidine (CID 169072213) is 2-isocyano-4-methoxy-5-methylpyrimidine.
What is the SMILES notation for 2-isocyano-4-methoxy-5-methylpyrimidine?
The canonical SMILES for 2-isocyano-4-methoxy-5-methylpyrimidine is [C-]#[N+]c1ncc(C)c(OC)n1.
What is the InChIKey of 2-isocyano-4-methoxy-5-methylpyrimidine?
The InChIKey is PCWVUNCRMQCUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-5-4-9-7(8-2)10-6(5)11-3/h4H,1,3H3.
What are the key properties of 2-isocyano-4-methoxy-5-methylpyrimidine?
2-isocyano-4-methoxy-5-methylpyrimidine has a molecular weight of 149.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4-methoxy-5-methylpyrimidine is sourced from PubChem (CID 169072213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).