2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine

C13H18F3N3O — CID 82794820

IUPAC2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
SMILESCCNc1cc(OCCCC(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C13H18F3N3O/c1-2-17-10-8-11(19-12(18-10)9-4-5-9)20-7-3-6-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,18,19)
InChIKeyMHDHHFFJOTZNAR-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.51
Rot. Bonds7

About 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine

2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine (PubChem CID 82794820) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
PubChem CID82794820
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
SMILESCCNc1cc(OCCCC(F)(F)F)nc(C2CC2)n1
InChIInChI=1S/C13H18F3N3O/c1-2-17-10-8-11(19-12(18-10)9-4-5-9)20-7-3-6-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,18,19)
InChIKeyMHDHHFFJOTZNAR-UHFFFAOYSA-N
XLogP3.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-N-ethyl-6-[3-(2-methoxyethoxy)propoxy]pyrimidin-4-amine
CID 103408531
2-cyclopropyl-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
CID 80965930
6-but-3-enoxy-2-cyclopropyl-N-ethylpyrimidin-4-amine
CID 80966700
2-cyclopropyl-N-ethyl-6-(3-methylbut-3-enoxy)pyrimidin-4-amine
CID 114471097
2-cyclopropyl-N-ethyl-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-amine
CID 80965957
N-butyl-2-cyclopropyl-6-propoxypyrimidin-4-amine
CID 82456448
4-chloro-2-cyclopropyl-6-(3,3,3-trifluoropropoxy)pyrimidine
CID 82954876
6-(2-butoxyethoxy)-2-cyclopropyl-N-propylpyrimidin-4-amine
CID 80955664
2-cyclopropyl-6-(2-ethoxyethoxy)-N-propylpyrimidin-4-amine
CID 80965945
6-cyclohexyloxy-2-cyclopropyl-N-ethylpyrimidin-4-amine
CID 80965359
2-cyclohexyl-N-ethyl-6-(2-methylpropoxy)pyrimidin-4-amine
CID 82458405
2-cyclopropyl-N-prop-2-enyl-6-propoxypyrimidin-4-amine
CID 82456453

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine (CID 82794820) is 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine is CCNc1cc(OCCCC(F)(F)F)nc(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
The InChIKey is MHDHHFFJOTZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-17-10-8-11(19-12(18-10)9-4-5-9)20-7-3-6-13(14,15)16/h8-9H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine has a molecular weight of 289.30 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine is sourced from PubChem (CID 82794820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).