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

C15H16BrClFN3 — CID 66297317

IUPAC5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2ccc(Cl)c(F)c2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C15H16BrClFN3/c1-15(2,3)12-11(16)14(19-4)21-13(20-12)8-5-6-9(17)10(18)7-8/h5-7H,1-4H3,(H,19,20,21)
InChIKeyUFGKHCOUXKDJMK-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.04
Rot. Bonds2

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

5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine (PubChem CID 66297317) has the molecular formula C15H16BrClFN3 and a molecular weight of 372.67 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine
PubChem CID66297317
Molecular FormulaC15H16BrClFN3
Molecular Weight372.67 g/mol
Exact Mass371.02
IUPAC Name5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2ccc(Cl)c(F)c2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C15H16BrClFN3/c1-15(2,3)12-11(16)14(19-4)21-13(20-12)8-5-6-9(17)10(18)7-8/h5-7H,1-4H3,(H,19,20,21)
InChIKeyUFGKHCOUXKDJMK-UHFFFAOYSA-N
XLogP5.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine (CID 66297317) is 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine is CNc1nc(-c2ccc(Cl)c(F)c2)nc(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine?
The InChIKey is UFGKHCOUXKDJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFN3/c1-15(2,3)12-11(16)14(19-4)21-13(20-12)8-5-6-9(17)10(18)7-8/h5-7H,1-4H3,(H,19,20,21).
What are the key properties of 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine has a molecular weight of 372.67 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(4-chloro-3-fluorophenyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66297317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).