N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine

C12H9F6N5O — CID 175309777

IUPACN-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine
SMILESCNc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C12H9F6N5O/c1-19-8-2-7(22-10(23-8)24-5-11(13,14)15)6-3-20-9(21-4-6)12(16,17)18/h2-4H,5H2,1H3,(H,19,22,23)
InChIKeyZNXXRYNSWWZLKG-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.94
Rot. Bonds4

About N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine

N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine (PubChem CID 175309777) has the molecular formula C12H9F6N5O and a molecular weight of 353.23 g/mol. Its IUPAC name is N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine
PubChem CID175309777
Molecular FormulaC12H9F6N5O
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC NameN-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine
SMILESCNc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C12H9F6N5O/c1-19-8-2-7(22-10(23-8)24-5-11(13,14)15)6-3-20-9(21-4-6)12(16,17)18/h2-4H,5H2,1H3,(H,19,22,23)
InChIKeyZNXXRYNSWWZLKG-UHFFFAOYSA-N
XLogP2.94
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine?
The IUPAC name of N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine (CID 175309777) is N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine is CNc1cc(-c2cnc(C(F)(F)F)nc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine?
The InChIKey is ZNXXRYNSWWZLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N5O/c1-19-8-2-7(22-10(23-8)24-5-11(13,14)15)6-3-20-9(21-4-6)12(16,17)18/h2-4H,5H2,1H3,(H,19,22,23).
What are the key properties of N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine?
N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine has a molecular weight of 353.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,2,2-trifluoroethoxy)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 175309777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).