4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine

C11H14F3N3O — CID 114566455

IUPAC4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC/C=C/COc1cc(C(F)(F)F)nc(NCC)n1
InChIInChI=1S/C11H14F3N3O/c1-3-5-6-18-9-7-8(11(12,13)14)16-10(17-9)15-4-2/h3,5,7H,4,6H2,1-2H3,(H,15,16,17)/b5-3+
InChIKeyVMHCSDBDORAHJV-HWKANZROSA-N
MW261.25 g/mol
LogP2.88
Rot. Bonds5

About 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine

4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566455) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566455
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC/C=C/COc1cc(C(F)(F)F)nc(NCC)n1
InChIInChI=1S/C11H14F3N3O/c1-3-5-6-18-9-7-8(11(12,13)14)16-10(17-9)15-4-2/h3,5,7H,4,6H2,1-2H3,(H,15,16,17)/b5-3+
InChIKeyVMHCSDBDORAHJV-HWKANZROSA-N
XLogP2.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxyethanol
CID 114566256
4-[2-[cyclopropyl(methyl)amino]ethoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 102741368
N-ethyl-4-(2-iodophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566398
N-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)oxy]-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566566
6-[(E)-but-2-enoxy]-N,2-diethylpyrimidin-4-amine
CID 80941264
4-(2-methoxyethoxy)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566221
N-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566189
4-tert-butylsulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566701
4-(2-ethoxyethoxy)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566199
N-ethyl-4-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563476
4-(2-methylbutan-2-yloxy)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566168
[4-(3,3-dimethylbutoxy)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 114567814

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566455) is 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine is C/C=C/COc1cc(C(F)(F)F)nc(NCC)n1.
What is the InChIKey of 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VMHCSDBDORAHJV-HWKANZROSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-3-5-6-18-9-7-8(11(12,13)14)16-10(17-9)15-4-2/h3,5,7H,4,6H2,1-2H3,(H,15,16,17)/b5-3+.
What are the key properties of 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 261.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).