4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one

C19H15BrN4O3S — CID 171108050

IUPAC4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3ncccn3)cc3c(Br)cn(C)c(=O)c32)cc1
InChIInChI=1S/C19H15BrN4O3S/c1-12-4-6-13(7-5-12)28(26,27)24-16(18-21-8-3-9-22-18)10-14-15(20)11-23(2)19(25)17(14)24/h3-11H,1-2H3
InChIKeyUSHZZADPBJOWFE-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.10
Rot. Bonds3

About 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one

4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 171108050) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one
PubChem CID171108050
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC Name4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3ncccn3)cc3c(Br)cn(C)c(=O)c32)cc1
InChIInChI=1S/C19H15BrN4O3S/c1-12-4-6-13(7-5-12)28(26,27)24-16(18-21-8-3-9-22-18)10-14-15(20)11-23(2)19(25)17(14)24/h3-11H,1-2H3
InChIKeyUSHZZADPBJOWFE-UHFFFAOYSA-N
XLogP3.10
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one (CID 171108050) is 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2c(-c3ncccn3)cc3c(Br)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is USHZZADPBJOWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c1-12-4-6-13(7-5-12)28(26,27)24-16(18-21-8-3-9-22-18)10-14-15(20)11-23(2)19(25)17(14)24/h3-11H,1-2H3.
What are the key properties of 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one?
4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 459.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-2-pyrimidin-2-ylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171108050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).