N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

C23H23BrF3N3 — CID 18691326

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H23BrF3N3/c1-5-30(21-11-8-17(14(2)3)13-19(21)24)22-28-15(4)12-20(29-22)16-6-9-18(10-7-16)23(25,26)27/h6-14H,5H2,1-4H3
InChIKeyKROOXOREYNBREM-UHFFFAOYSA-N
MW478.36 g/mol
LogP7.51
Rot. Bonds5

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 18691326) has the molecular formula C23H23BrF3N3 and a molecular weight of 478.36 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID18691326
Molecular FormulaC23H23BrF3N3
Molecular Weight478.36 g/mol
Exact Mass477.10
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H23BrF3N3/c1-5-30(21-11-8-17(14(2)3)13-19(21)24)22-28-15(4)12-20(29-22)16-6-9-18(10-7-16)23(25,26)27/h6-14H,5H2,1-4H3
InChIKeyKROOXOREYNBREM-UHFFFAOYSA-N
XLogP7.51
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 18691326) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is KROOXOREYNBREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N3/c1-5-30(21-11-8-17(14(2)3)13-19(21)24)22-28-15(4)12-20(29-22)16-6-9-18(10-7-16)23(25,26)27/h6-14H,5H2,1-4H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 478.36 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 18691326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).