2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine

C16H19ClFN3 — CID 79220557

IUPAC2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine
SMILESCCc1nc(-c2ccc(F)c(Cl)c2)nc(CC)c1CCN
InChIInChI=1S/C16H19ClFN3/c1-3-14-11(7-8-19)15(4-2)21-16(20-14)10-5-6-13(18)12(17)9-10/h5-6,9H,3-4,7-8,19H2,1-2H3
InChIKeyIPELJYIZLUTQAH-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.56
Rot. Bonds5

About 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine

2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine (PubChem CID 79220557) has the molecular formula C16H19ClFN3 and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine
PubChem CID79220557
Molecular FormulaC16H19ClFN3
Molecular Weight307.80 g/mol
Exact Mass307.13
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine
SMILESCCc1nc(-c2ccc(F)c(Cl)c2)nc(CC)c1CCN
InChIInChI=1S/C16H19ClFN3/c1-3-14-11(7-8-19)15(4-2)21-16(20-14)10-5-6-13(18)12(17)9-10/h5-6,9H,3-4,7-8,19H2,1-2H3
InChIKeyIPELJYIZLUTQAH-UHFFFAOYSA-N
XLogP3.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine (CID 79220557) is 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine is CCc1nc(-c2ccc(F)c(Cl)c2)nc(CC)c1CCN.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine?
The InChIKey is IPELJYIZLUTQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3/c1-3-14-11(7-8-19)15(4-2)21-16(20-14)10-5-6-13(18)12(17)9-10/h5-6,9H,3-4,7-8,19H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine?
2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine has a molecular weight of 307.80 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)-4,6-diethylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 79220557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).