4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine

C12H19ClN2O — CID 66327821

IUPAC4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine
SMILESCCOc1ncnc(C(C)C(Cl)CC)c1C
InChIInChI=1S/C12H19ClN2O/c1-5-10(13)8(3)11-9(4)12(16-6-2)15-7-14-11/h7-8,10H,5-6H2,1-4H3
InChIKeyAWFIWSZJTVONRC-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.30
Rot. Bonds5

About 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine

4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine (PubChem CID 66327821) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine.

Molecular Properties

Compound Name4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine
PubChem CID66327821
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine
SMILESCCOc1ncnc(C(C)C(Cl)CC)c1C
InChIInChI=1S/C12H19ClN2O/c1-5-10(13)8(3)11-9(4)12(16-6-2)15-7-14-11/h7-8,10H,5-6H2,1-4H3
InChIKeyAWFIWSZJTVONRC-UHFFFAOYSA-N
XLogP3.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine?
The IUPAC name of 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine (CID 66327821) is 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine.
What is the SMILES notation for 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine?
The canonical SMILES for 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine is CCOc1ncnc(C(C)C(Cl)CC)c1C.
What is the InChIKey of 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine?
The InChIKey is AWFIWSZJTVONRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-5-10(13)8(3)11-9(4)12(16-6-2)15-7-14-11/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine?
4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine has a molecular weight of 242.75 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropentan-2-yl)-6-ethoxy-5-methylpyrimidine is sourced from PubChem (CID 66327821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).