N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine

C20H19Br2N3O2S — CID 15490824

IUPACN-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2S(C)(=O)=O)n1)c1ccc(Br)cc1Br
InChIInChI=1S/C20H19Br2N3O2S/c1-4-25(18-10-9-14(21)12-16(18)22)20-23-13(2)11-17(24-20)15-7-5-6-8-19(15)28(3,26)27/h5-12H,4H2,1-3H3
InChIKeyVLITZCXNWQAWKQ-UHFFFAOYSA-N
MW525.27 g/mol
LogP5.54
Rot. Bonds5

About N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine

N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 15490824) has the molecular formula C20H19Br2N3O2S and a molecular weight of 525.27 g/mol. Its IUPAC name is N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID15490824
Molecular FormulaC20H19Br2N3O2S
Molecular Weight525.27 g/mol
Exact Mass522.96
IUPAC NameN-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2S(C)(=O)=O)n1)c1ccc(Br)cc1Br
InChIInChI=1S/C20H19Br2N3O2S/c1-4-25(18-10-9-14(21)12-16(18)22)20-23-13(2)11-17(24-20)15-7-5-6-8-19(15)28(3,26)27/h5-12H,4H2,1-3H3
InChIKeyVLITZCXNWQAWKQ-UHFFFAOYSA-N
XLogP5.54
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine (CID 15490824) is N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccccc2S(C)(=O)=O)n1)c1ccc(Br)cc1Br.
What is the InChIKey of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is VLITZCXNWQAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N3O2S/c1-4-25(18-10-9-14(21)12-16(18)22)20-23-13(2)11-17(24-20)15-7-5-6-8-19(15)28(3,26)27/h5-12H,4H2,1-3H3.
What are the key properties of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine?
N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 525.27 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 15490824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).