N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine

C17H22FN3 — CID 62745460

IUPACN-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine
SMILESCCNCCc1c(C)nc(-c2ccc(F)c(C)c2)nc1C
InChIInChI=1S/C17H22FN3/c1-5-19-9-8-15-12(3)20-17(21-13(15)4)14-6-7-16(18)11(2)10-14/h6-7,10,19H,5,8-9H2,1-4H3
InChIKeySTTGYFPOBTXDRR-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.36
Rot. Bonds5

About N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine

N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine (PubChem CID 62745460) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine
PubChem CID62745460
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC NameN-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine
SMILESCCNCCc1c(C)nc(-c2ccc(F)c(C)c2)nc1C
InChIInChI=1S/C17H22FN3/c1-5-19-9-8-15-12(3)20-17(21-13(15)4)14-6-7-16(18)11(2)10-14/h6-7,10,19H,5,8-9H2,1-4H3
InChIKeySTTGYFPOBTXDRR-UHFFFAOYSA-N
XLogP3.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
The IUPAC name of N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine (CID 62745460) is N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine is CCNCCc1c(C)nc(-c2ccc(F)c(C)c2)nc1C.
What is the InChIKey of N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
The InChIKey is STTGYFPOBTXDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-5-19-9-8-15-12(3)20-17(21-13(15)4)14-6-7-16(18)11(2)10-14/h6-7,10,19H,5,8-9H2,1-4H3.
What are the key properties of N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine has a molecular weight of 287.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 62745460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).