5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C12H17BrF3N3O — CID 103150376

IUPAC5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCCCNc1nc(CCOCC(F)(F)F)nc(C)c1Br
InChIInChI=1S/C12H17BrF3N3O/c1-3-5-17-11-10(13)8(2)18-9(19-11)4-6-20-7-12(14,15)16/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyXGQWBJKYPAHQQD-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.49
Rot. Bonds7

About 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 103150376) has the molecular formula C12H17BrF3N3O and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID103150376
Molecular FormulaC12H17BrF3N3O
Molecular Weight356.19 g/mol
Exact Mass355.05
IUPAC Name5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCCCNc1nc(CCOCC(F)(F)F)nc(C)c1Br
InChIInChI=1S/C12H17BrF3N3O/c1-3-5-17-11-10(13)8(2)18-9(19-11)4-6-20-7-12(14,15)16/h3-7H2,1-2H3,(H,17,18,19)
InChIKeyXGQWBJKYPAHQQD-UHFFFAOYSA-N
XLogP3.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.49
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

5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 130708144
5-fluoro-2,6-dimethyl-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 124294554
(2R)-3-[(5-bromo-2,6-dimethylpyrimidin-4-yl)amino]propane-1,2-diol
CID 138020226
4-Amino-2-(3-isopropoxypropylamino)-5-fluoro-6-trifluoromethylpyrimidine
CID 13649702
4-N-ethyl-2-N-(3-methoxypropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883404
2-N-(3-methoxypropyl)-4-N-propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883406
(2R)-2-[[5-bromo-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
CID 176273264
2-[[5-Bromo-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
CID 176900731
N-ethyl-5-fluoro-2-(methoxymethyl)-6-methylpyrimidin-4-amine
CID 62406391
5-fluoro-2-(2-methoxyethyl)-N,6-dimethylpyrimidin-4-amine
CID 65997787
N-ethyl-5-fluoro-2-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 65998399
5-fluoro-2-(3-methoxypropyl)-N,6-dimethylpyrimidin-4-amine
CID 65998595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 103150376) is 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is CCCNc1nc(CCOCC(F)(F)F)nc(C)c1Br.
What is the InChIKey of 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is XGQWBJKYPAHQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O/c1-3-5-17-11-10(13)8(2)18-9(19-11)4-6-20-7-12(14,15)16/h3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 356.19 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 103150376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).