5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

C12H17BrF3N3O — CID 103476295

IUPAC5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(COCC(F)(F)F)nc(C(C)C)c1Br
InChIInChI=1S/C12H17BrF3N3O/c1-4-17-11-9(13)10(7(2)3)18-8(19-11)5-20-6-12(14,15)16/h7H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyVEMHEORFFPFTMI-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.87
Rot. Bonds6

About 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine

5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (PubChem CID 103476295) has the molecular formula C12H17BrF3N3O and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
PubChem CID103476295
Molecular FormulaC12H17BrF3N3O
Molecular Weight356.19 g/mol
Exact Mass355.05
IUPAC Name5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(COCC(F)(F)F)nc(C(C)C)c1Br
InChIInChI=1S/C12H17BrF3N3O/c1-4-17-11-9(13)10(7(2)3)18-8(19-11)5-20-6-12(14,15)16/h7H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyVEMHEORFFPFTMI-UHFFFAOYSA-N
XLogP3.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-ethyl-2-(2-methylpropyl)-6-propan-2-ylpyrimidin-4-amine
CID 66300310
5-bromo-6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)pyrimidin-4-amine
CID 103476292
5-bromo-N-ethyl-6-propan-2-yl-2-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 66298932
6-tert-butyl-N-ethyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476187
4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 103477262
5-iodo-N-methyl-6-propyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476269
N-ethyl-6-propyl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine
CID 103476182
5-bromo-2-cyclopentyl-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 66300703
5-bromo-2-(methylsulfanylmethyl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299727
ethyl 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidine-5-carboxylate
CID 103476114
5-bromo-N-ethyl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidin-4-amine
CID 114072952
5-bromo-2-(tert-butylsulfanylmethyl)-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300696

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine (CID 103476295) is 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is CCNc1nc(COCC(F)(F)F)nc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
The InChIKey is VEMHEORFFPFTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O/c1-4-17-11-9(13)10(7(2)3)18-8(19-11)5-20-6-12(14,15)16/h7H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine?
5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine has a molecular weight of 356.19 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 103476295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).