1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea

C12H13BrN6O3S — CID 2827888

IUPAC1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1
InChIInChI=1S/C12H13BrN6O3S/c1-7-5-8(2)16-11(15-7)17-12(20)19-23(21,22)18-10-4-3-9(13)6-14-10/h3-6H,1-2H3,(H,14,18)(H2,15,16,17,19,20)
InChIKeyIBZCSWXOBAUOCI-UHFFFAOYSA-N
MW401.25 g/mol
LogP1.73
Rot. Bonds4

About 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea

1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea (PubChem CID 2827888) has the molecular formula C12H13BrN6O3S and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea
PubChem CID2827888
Molecular FormulaC12H13BrN6O3S
Molecular Weight401.25 g/mol
Exact Mass400.00
IUPAC Name1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1
InChIInChI=1S/C12H13BrN6O3S/c1-7-5-8(2)16-11(15-7)17-12(20)19-23(21,22)18-10-4-3-9(13)6-14-10/h3-6H,1-2H3,(H,14,18)(H2,15,16,17,19,20)
InChIKeyIBZCSWXOBAUOCI-UHFFFAOYSA-N
XLogP1.73
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea (CID 2827888) is 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
The InChIKey is IBZCSWXOBAUOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6O3S/c1-7-5-8(2)16-11(15-7)17-12(20)19-23(21,22)18-10-4-3-9(13)6-14-10/h3-6H,1-2H3,(H,14,18)(H2,15,16,17,19,20).
What are the key properties of 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea has a molecular weight of 401.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)sulfamoyl]-3-(4,6-dimethylpyrimidin-2-yl)urea is sourced from PubChem (CID 2827888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).