6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

C12H19F3N4O — CID 80845851

IUPAC6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCOCC(F)(F)F)c1C(C)C
InChIInChI=1S/C12H19F3N4O/c1-8(2)9-10(16-3)18-7-19-11(9)17-4-5-20-6-12(13,14)15/h7-8H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyLBZIRMXBAAHMTJ-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.63
Rot. Bonds7

About 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80845851) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80845851
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCOCC(F)(F)F)c1C(C)C
InChIInChI=1S/C12H19F3N4O/c1-8(2)9-10(16-3)18-7-19-11(9)17-4-5-20-6-12(13,14)15/h7-8H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyLBZIRMXBAAHMTJ-UHFFFAOYSA-N
XLogP2.63
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
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 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80845851) is 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is CNc1ncnc(NCCOCC(F)(F)F)c1C(C)C.
What is the InChIKey of 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is LBZIRMXBAAHMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-8(2)9-10(16-3)18-7-19-11(9)17-4-5-20-6-12(13,14)15/h7-8H,4-6H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 292.31 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80845851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).