1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

C15H18BrN5O6S — CID 67755945

IUPAC1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCCCn1cc(Br)cc(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)c1=O
InChIInChI=1S/C15H18BrN5O6S/c1-4-5-21-8-9(16)6-10(13(21)22)28(24,25)20-15(23)19-14-17-11(26-2)7-12(18-14)27-3/h6-8H,4-5H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyZKHZMORETMILOD-UHFFFAOYSA-N
MW476.31 g/mol
LogP1.34
Rot. Bonds7

About 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 67755945) has the molecular formula C15H18BrN5O6S and a molecular weight of 476.31 g/mol. Its IUPAC name is 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
PubChem CID67755945
Molecular FormulaC15H18BrN5O6S
Molecular Weight476.31 g/mol
Exact Mass475.02
IUPAC Name1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCCCn1cc(Br)cc(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)c1=O
InChIInChI=1S/C15H18BrN5O6S/c1-4-5-21-8-9(16)6-10(13(21)22)28(24,25)20-15(23)19-14-17-11(26-2)7-12(18-14)27-3/h6-8H,4-5H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyZKHZMORETMILOD-UHFFFAOYSA-N
XLogP1.34
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The IUPAC name of 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (CID 67755945) is 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The canonical SMILES for 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is CCCn1cc(Br)cc(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)c1=O.
What is the InChIKey of 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The InChIKey is ZKHZMORETMILOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O6S/c1-4-5-21-8-9(16)6-10(13(21)22)28(24,25)20-15(23)19-14-17-11(26-2)7-12(18-14)27-3/h6-8H,4-5H2,1-3H3,(H2,17,18,19,20,23).
What are the key properties of 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 476.31 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-oxo-1-propyl-3-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 67755945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).