N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine

C22H23BrFN3 — CID 18691327

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2F)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H23BrFN3/c1-5-27(21-11-10-16(14(2)3)13-18(21)23)22-25-15(4)12-20(26-22)17-8-6-7-9-19(17)24/h6-14H,5H2,1-4H3
InChIKeyRKJQADITCFKGBZ-UHFFFAOYSA-N
MW428.35 g/mol
LogP6.64
Rot. Bonds5

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine (PubChem CID 18691327) has the molecular formula C22H23BrFN3 and a molecular weight of 428.35 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine
PubChem CID18691327
Molecular FormulaC22H23BrFN3
Molecular Weight428.35 g/mol
Exact Mass427.11
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2F)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H23BrFN3/c1-5-27(21-11-10-16(14(2)3)13-18(21)23)22-25-15(4)12-20(26-22)17-8-6-7-9-19(17)24/h6-14H,5H2,1-4H3
InChIKeyRKJQADITCFKGBZ-UHFFFAOYSA-N
XLogP6.64
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 56.64
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-(2-fluorophenyl)-6-methylpyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine (CID 18691327) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccccc2F)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine?
The InChIKey is RKJQADITCFKGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3/c1-5-27(21-11-10-16(14(2)3)13-18(21)23)22-25-15(4)12-20(26-22)17-8-6-7-9-19(17)24/h6-14H,5H2,1-4H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-(2-fluorophenyl)-6-methylpyrimidin-2-amine has a molecular weight of 428.35 g/mol, XLogP of 6.64, 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-(2-fluorophenyl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 18691327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).