5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine

C8H8ClN3 — CID 83482543

IUPAC5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine
SMILES[C-]#[N+]CCc1ncnc(C)c1Cl
InChIInChI=1S/C8H8ClN3/c1-6-8(9)7(3-4-10-2)12-5-11-6/h5H,3-4H2,1H3
InChIKeyABXUXIGBCQGQEG-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.90
Rot. Bonds2

About 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine

5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine (PubChem CID 83482543) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine
PubChem CID83482543
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine
SMILES[C-]#[N+]CCc1ncnc(C)c1Cl
InChIInChI=1S/C8H8ClN3/c1-6-8(9)7(3-4-10-2)12-5-11-6/h5H,3-4H2,1H3
InChIKeyABXUXIGBCQGQEG-UHFFFAOYSA-N
XLogP1.90
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.90
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-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine?
The IUPAC name of 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine (CID 83482543) is 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine.
What is the SMILES notation for 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine?
The canonical SMILES for 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine is [C-]#[N+]CCc1ncnc(C)c1Cl.
What is the InChIKey of 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine?
The InChIKey is ABXUXIGBCQGQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-6-8(9)7(3-4-10-2)12-5-11-6/h5H,3-4H2,1H3.
What are the key properties of 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine?
5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine has a molecular weight of 181.63 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-isocyanoethyl)-6-methylpyrimidine is sourced from PubChem (CID 83482543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).