5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine

C12H9BrF3N3O — CID 80863242

IUPAC5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESCNc1ncc(Br)c(Oc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H9BrF3N3O/c1-17-11-18-6-8(13)10(19-11)20-9-5-3-2-4-7(9)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyRMMSLRVPCXINBC-UHFFFAOYSA-N
MW348.12 g/mol
LogP4.09
Rot. Bonds3

About 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine

5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine (PubChem CID 80863242) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
PubChem CID80863242
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC Name5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESCNc1ncc(Br)c(Oc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H9BrF3N3O/c1-17-11-18-6-8(13)10(19-11)20-9-5-3-2-4-7(9)12(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyRMMSLRVPCXINBC-UHFFFAOYSA-N
XLogP4.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine (CID 80863242) is 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine is CNc1ncc(Br)c(Oc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The InChIKey is RMMSLRVPCXINBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c1-17-11-18-6-8(13)10(19-11)20-9-5-3-2-4-7(9)12(14,15)16/h2-6H,1H3,(H,17,18,19).
What are the key properties of 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine has a molecular weight of 348.12 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 80863242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).