4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine

C9H11ClN2O — CID 153331437

IUPAC4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine
SMILESCCO/C=C/c1nc(C)cc(Cl)n1
InChIInChI=1S/C9H11ClN2O/c1-3-13-5-4-9-11-7(2)6-8(10)12-9/h4-6H,3H2,1-2H3/b5-4+
InChIKeyGRTCLTCIVSOHBX-SNAWJCMRSA-N
MW198.65 g/mol
LogP2.45
Rot. Bonds3

About 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine

4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine (PubChem CID 153331437) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine
PubChem CID153331437
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine
SMILESCCO/C=C/c1nc(C)cc(Cl)n1
InChIInChI=1S/C9H11ClN2O/c1-3-13-5-4-9-11-7(2)6-8(10)12-9/h4-6H,3H2,1-2H3/b5-4+
InChIKeyGRTCLTCIVSOHBX-SNAWJCMRSA-N
XLogP2.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine (CID 153331437) is 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine is CCO/C=C/c1nc(C)cc(Cl)n1.
What is the InChIKey of 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine?
The InChIKey is GRTCLTCIVSOHBX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-3-13-5-4-9-11-7(2)6-8(10)12-9/h4-6H,3H2,1-2H3/b5-4+.
What are the key properties of 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine?
4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine has a molecular weight of 198.65 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-2-ethoxyethenyl]-6-methylpyrimidine is sourced from PubChem (CID 153331437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).