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

C20H19Br2N3S — CID 18691316

IUPACN-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2SC)n1)c1ccc(Br)cc1Br
InChIInChI=1S/C20H19Br2N3S/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)26-3/h5-12H,4H2,1-3H3
InChIKeyOLAIAJQEAXDKBI-UHFFFAOYSA-N
MW493.27 g/mol
LogP6.86
Rot. Bonds5

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

N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine (PubChem CID 18691316) has the molecular formula C20H19Br2N3S and a molecular weight of 493.27 g/mol. Its IUPAC name is N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine
PubChem CID18691316
Molecular FormulaC20H19Br2N3S
Molecular Weight493.27 g/mol
Exact Mass490.97
IUPAC NameN-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2SC)n1)c1ccc(Br)cc1Br
InChIInChI=1S/C20H19Br2N3S/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)26-3/h5-12H,4H2,1-3H3
InChIKeyOLAIAJQEAXDKBI-UHFFFAOYSA-N
XLogP6.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.27
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine (CID 18691316) is N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccccc2SC)n1)c1ccc(Br)cc1Br.
What is the InChIKey of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine?
The InChIKey is OLAIAJQEAXDKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N3S/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)26-3/h5-12H,4H2,1-3H3.
What are the key properties of N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine?
N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine has a molecular weight of 493.27 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromophenyl)-N-ethyl-4-methyl-6-(2-methylsulfanylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 18691316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).