(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine

C13H12F3N3 — CID 103431927

IUPAC(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine
SMILESCc1nc(-c2cc(F)c(F)c(F)c2)ncc1[C@H](C)N
InChIInChI=1S/C13H12F3N3/c1-6(17)9-5-18-13(19-7(9)2)8-3-10(14)12(16)11(15)4-8/h3-6H,17H2,1-2H3/t6-/m0/s1
InChIKeyXSGYKTDEBUGLLU-LURJTMIESA-N
MW267.25 g/mol
LogP2.89
Rot. Bonds2

About (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine

(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine (PubChem CID 103431927) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine
PubChem CID103431927
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine
SMILESCc1nc(-c2cc(F)c(F)c(F)c2)ncc1[C@H](C)N
InChIInChI=1S/C13H12F3N3/c1-6(17)9-5-18-13(19-7(9)2)8-3-10(14)12(16)11(15)4-8/h3-6H,17H2,1-2H3/t6-/m0/s1
InChIKeyXSGYKTDEBUGLLU-LURJTMIESA-N
XLogP2.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine (CID 103431927) is (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine is Cc1nc(-c2cc(F)c(F)c(F)c2)ncc1[C@H](C)N.
What is the InChIKey of (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine?
The InChIKey is XSGYKTDEBUGLLU-LURJTMIESA-N. The full InChI is InChI=1S/C13H12F3N3/c1-6(17)9-5-18-13(19-7(9)2)8-3-10(14)12(16)11(15)4-8/h3-6H,17H2,1-2H3/t6-/m0/s1.
What are the key properties of (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine?
(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine has a molecular weight of 267.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 103431927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).