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

C17H22BrN3OS — CID 18323733

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(S(C)=O)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H22BrN3OS/c1-6-21(15-8-7-13(11(2)3)10-14(15)18)17-19-12(4)9-16(20-17)23(5)22/h7-11H,6H2,1-5H3
InChIKeyWYIRCVYFLFJCDG-UHFFFAOYSA-N
MW396.35 g/mol
LogP4.57
Rot. Bonds5

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

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine (PubChem CID 18323733) has the molecular formula C17H22BrN3OS and a molecular weight of 396.35 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine
PubChem CID18323733
Molecular FormulaC17H22BrN3OS
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine
SMILESCCN(c1nc(C)cc(S(C)=O)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H22BrN3OS/c1-6-21(15-8-7-13(11(2)3)10-14(15)18)17-19-12(4)9-16(20-17)23(5)22/h7-11H,6H2,1-5H3
InChIKeyWYIRCVYFLFJCDG-UHFFFAOYSA-N
XLogP4.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methylsulfinylpyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine (CID 18323733) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine is CCN(c1nc(C)cc(S(C)=O)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine?
The InChIKey is WYIRCVYFLFJCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3OS/c1-6-21(15-8-7-13(11(2)3)10-14(15)18)17-19-12(4)9-16(20-17)23(5)22/h7-11H,6H2,1-5H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine has a molecular weight of 396.35 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-methylsulfinylpyrimidin-2-amine is sourced from PubChem (CID 18323733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).