2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine

C16H19BrFN3 — CID 66424293

IUPAC2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine
SMILESCCNc1cc(C(C)(C)C)nc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C16H19BrFN3/c1-5-19-14-9-13(16(2,3)4)20-15(21-14)10-6-11(17)8-12(18)7-10/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyOPIHACQQQLTYIV-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.77
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine

2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine (PubChem CID 66424293) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine
PubChem CID66424293
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine
SMILESCCNc1cc(C(C)(C)C)nc(-c2cc(F)cc(Br)c2)n1
InChIInChI=1S/C16H19BrFN3/c1-5-19-14-9-13(16(2,3)4)20-15(21-14)10-6-11(17)8-12(18)7-10/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyOPIHACQQQLTYIV-UHFFFAOYSA-N
XLogP4.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine (CID 66424293) is 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine is CCNc1cc(C(C)(C)C)nc(-c2cc(F)cc(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
The InChIKey is OPIHACQQQLTYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c1-5-19-14-9-13(16(2,3)4)20-15(21-14)10-6-11(17)8-12(18)7-10/h6-9H,5H2,1-4H3,(H,19,20,21).
What are the key properties of 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine?
2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine has a molecular weight of 352.25 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-6-tert-butyl-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 66424293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).