5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine

C9H10ClN3 — CID 83484731

IUPAC5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine
SMILES[C-]#[N+]Cc1nc(C)nc(CC)c1Cl
InChIInChI=1S/C9H10ClN3/c1-4-7-9(10)8(5-11-3)13-6(2)12-7/h4-5H2,1-2H3
InChIKeyQLORUEKOFCUPRX-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.42
Rot. Bonds2

About 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine

5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine (PubChem CID 83484731) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine
PubChem CID83484731
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine
SMILES[C-]#[N+]Cc1nc(C)nc(CC)c1Cl
InChIInChI=1S/C9H10ClN3/c1-4-7-9(10)8(5-11-3)13-6(2)12-7/h4-5H2,1-2H3
InChIKeyQLORUEKOFCUPRX-UHFFFAOYSA-N
XLogP2.42
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.42
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-ethyl-6-(isocyanomethyl)-2-methylpyrimidine?
The IUPAC name of 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine (CID 83484731) is 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine.
What is the SMILES notation for 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine?
The canonical SMILES for 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine is [C-]#[N+]Cc1nc(C)nc(CC)c1Cl.
What is the InChIKey of 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine?
The InChIKey is QLORUEKOFCUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3/c1-4-7-9(10)8(5-11-3)13-6(2)12-7/h4-5H2,1-2H3.
What are the key properties of 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine?
5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine has a molecular weight of 195.65 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethyl-6-(isocyanomethyl)-2-methylpyrimidine is sourced from PubChem (CID 83484731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).