N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine

C17H22BrN3O2S — CID 18323840

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(S(C)(=O)=O)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H22BrN3O2S/c1-6-21(15-8-7-13(11(2)3)10-14(15)18)17-19-12(4)9-16(20-17)24(5,22)23/h7-11H,6H2,1-5H3
InChIKeyBGFZZBKGHDEVEO-UHFFFAOYSA-N
MW412.35 g/mol
LogP4.23
Rot. Bonds5

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine (PubChem CID 18323840) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine
PubChem CID18323840
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(S(C)(=O)=O)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H22BrN3O2S/c1-6-21(15-8-7-13(11(2)3)10-14(15)18)17-19-12(4)9-16(20-17)24(5,22)23/h7-11H,6H2,1-5H3
InChIKeyBGFZZBKGHDEVEO-UHFFFAOYSA-N
XLogP4.23
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine (CID 18323840) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine is CCN(c1nc(C)cc(S(C)(=O)=O)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine?
The InChIKey is BGFZZBKGHDEVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-6-21(15-8-7-13(11(2)3)10-14(15)18)17-19-12(4)9-16(20-17)24(5,22)23/h7-11H,6H2,1-5H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine has a molecular weight of 412.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfonylpyrimidin-2-amine is sourced from PubChem (CID 18323840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).