5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine

C9H11N3O — CID 83482000

IUPAC5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine
SMILES[C-]#[N+]CCc1cnc(OC)nc1C
InChIInChI=1S/C9H11N3O/c1-7-8(4-5-10-2)6-11-9(12-7)13-3/h6H,4-5H2,1,3H3
InChIKeyMQVCNIBKGFCYRP-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.26
Rot. Bonds3

About 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine

5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine (PubChem CID 83482000) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine.

Molecular Properties

Compound Name5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine
PubChem CID83482000
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine
SMILES[C-]#[N+]CCc1cnc(OC)nc1C
InChIInChI=1S/C9H11N3O/c1-7-8(4-5-10-2)6-11-9(12-7)13-3/h6H,4-5H2,1,3H3
InChIKeyMQVCNIBKGFCYRP-UHFFFAOYSA-N
XLogP1.26
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.26
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 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine?
The IUPAC name of 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine (CID 83482000) is 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine.
What is the SMILES notation for 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine?
The canonical SMILES for 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine is [C-]#[N+]CCc1cnc(OC)nc1C.
What is the InChIKey of 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine?
The InChIKey is MQVCNIBKGFCYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-7-8(4-5-10-2)6-11-9(12-7)13-3/h6H,4-5H2,1,3H3.
What are the key properties of 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine?
5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine has a molecular weight of 177.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isocyanoethyl)-2-methoxy-4-methylpyrimidine is sourced from PubChem (CID 83482000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).