4-but-3-enyl-6-chloro-2-methylpyrimidine

C9H11ClN2 — CID 121205813

IUPAC4-but-3-enyl-6-chloro-2-methylpyrimidine
SMILESC=CCCc1cc(Cl)nc(C)n1
InChIInChI=1S/C9H11ClN2/c1-3-4-5-8-6-9(10)12-7(2)11-8/h3,6H,1,4-5H2,2H3
InChIKeyYKSPVWOERANPBE-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.56
Rot. Bonds3

About 4-but-3-enyl-6-chloro-2-methylpyrimidine

4-but-3-enyl-6-chloro-2-methylpyrimidine (PubChem CID 121205813) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 4-but-3-enyl-6-chloro-2-methylpyrimidine.

Molecular Properties

Compound Name4-but-3-enyl-6-chloro-2-methylpyrimidine
PubChem CID121205813
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name4-but-3-enyl-6-chloro-2-methylpyrimidine
SMILESC=CCCc1cc(Cl)nc(C)n1
InChIInChI=1S/C9H11ClN2/c1-3-4-5-8-6-9(10)12-7(2)11-8/h3,6H,1,4-5H2,2H3
InChIKeyYKSPVWOERANPBE-UHFFFAOYSA-N
XLogP2.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-6-chloro-2-methylpyrimidine?
The IUPAC name of 4-but-3-enyl-6-chloro-2-methylpyrimidine (CID 121205813) is 4-but-3-enyl-6-chloro-2-methylpyrimidine.
What is the SMILES notation for 4-but-3-enyl-6-chloro-2-methylpyrimidine?
The canonical SMILES for 4-but-3-enyl-6-chloro-2-methylpyrimidine is C=CCCc1cc(Cl)nc(C)n1.
What is the InChIKey of 4-but-3-enyl-6-chloro-2-methylpyrimidine?
The InChIKey is YKSPVWOERANPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c1-3-4-5-8-6-9(10)12-7(2)11-8/h3,6H,1,4-5H2,2H3.
What are the key properties of 4-but-3-enyl-6-chloro-2-methylpyrimidine?
4-but-3-enyl-6-chloro-2-methylpyrimidine has a molecular weight of 182.65 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-6-chloro-2-methylpyrimidine is sourced from PubChem (CID 121205813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).