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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Related Compounds

CID 3000870
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CID 1034973
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CID 162672944
CID 162672944
CID 12764751
CID 12764751
CID 12764755
CID 12764755
CID 56785538
CID 56785538
CID 118739968
CID 118739968
CID 118739973
CID 118739973
CID 118739994
CID 118739994
CID 162647024
CID 162647024
CID 2928730
CID 2928730

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).