4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine

C19H15BrN4O3S — CID 118737083

IUPAC4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H15BrN4O3S/c1-27-13-3-5-14(6-4-13)28(25,26)24-11-16(17-8-9-22-19(21)23-17)15-10-12(20)2-7-18(15)24/h2-11H,1H3,(H2,21,22,23)
InChIKeyFJYLRZANEOCWON-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.69
Rot. Bonds4

About 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine

4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737083) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737083
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC Name4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H15BrN4O3S/c1-27-13-3-5-14(6-4-13)28(25,26)24-11-16(17-8-9-22-19(21)23-17)15-10-12(20)2-7-18(15)24/h2-11H,1H3,(H2,21,22,23)
InChIKeyFJYLRZANEOCWON-UHFFFAOYSA-N
XLogP3.69
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(4-bromophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737109
4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737089
4-[5-bromo-1-[3-(dimethylamino)propyl]indol-3-yl]pyrimidin-2-amine
CID 175086497
4-[1-(2,4-difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737104
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
6-bromo-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)-2-pyridinyl]indole
CID 101101781
5-bromo-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 132573373
4-(2,4-dimethoxyphenyl)pyrimidin-2-amine
CID 39733899
4-(2-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 115505211
4-[5-(4-methoxyphenyl)sulfonylthiophen-2-yl]pyrimidin-2-amine
CID 141147882
4-(3-bromophenyl)-1-(4-methoxyphenyl)sulfonyltriazole
CID 142733860
1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 66853930

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737083) is 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is COc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is FJYLRZANEOCWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c1-27-13-3-5-14(6-4-13)28(25,26)24-11-16(17-8-9-22-19(21)23-17)15-10-12(20)2-7-18(15)24/h2-11H,1H3,(H2,21,22,23).
What are the key properties of 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 459.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(4-methoxyphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).