(4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate

C15H20F2N2O3 — CID 23020219

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate
SMILESCCCCOc1cc(C(=O)OCCC(C)=C(F)F)nc(C)n1
InChIInChI=1S/C15H20F2N2O3/c1-4-5-7-21-13-9-12(18-11(3)19-13)15(20)22-8-6-10(2)14(16)17/h9H,4-8H2,1-3H3
InChIKeyRNEBJVMRRUVSIZ-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.68
Rot. Bonds8

About (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate (PubChem CID 23020219) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate
PubChem CID23020219
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate
SMILESCCCCOc1cc(C(=O)OCCC(C)=C(F)F)nc(C)n1
InChIInChI=1S/C15H20F2N2O3/c1-4-5-7-21-13-9-12(18-11(3)19-13)15(20)22-8-6-10(2)14(16)17/h9H,4-8H2,1-3H3
InChIKeyRNEBJVMRRUVSIZ-UHFFFAOYSA-N
XLogP3.68
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate (CID 23020219) is (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate is CCCCOc1cc(C(=O)OCCC(C)=C(F)F)nc(C)n1.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate?
The InChIKey is RNEBJVMRRUVSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-4-5-7-21-13-9-12(18-11(3)19-13)15(20)22-8-6-10(2)14(16)17/h9H,4-8H2,1-3H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 23020219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).