3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide

C24H23BrN6O6S — CID 170175649

IUPAC3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide
SMILESCNC(=O)C1CC(S(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc3c(c2)OCO3)=C1C
InChIInChI=1S/C24H23BrN6O6S/c1-13-16(22(32)26-2)8-19(13)38(33)31-21-20(14-3-4-17-18(7-14)37-12-36-17)23(30-11-29-21)34-5-6-35-24-27-9-15(25)10-28-24/h3-4,7,9-11,16H,5-6,8,12H2,1-2H3,(H,26,32)(H,29,30,31)
InChIKeyXPZWLLWSNPJNKC-UHFFFAOYSA-N
MW603.46 g/mol
LogP3.00
Rot. Bonds10

About 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide

3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide (PubChem CID 170175649) has the molecular formula C24H23BrN6O6S and a molecular weight of 603.46 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide
PubChem CID170175649
Molecular FormulaC24H23BrN6O6S
Molecular Weight603.46 g/mol
Exact Mass602.06
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide
SMILESCNC(=O)C1CC(S(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc3c(c2)OCO3)=C1C
InChIInChI=1S/C24H23BrN6O6S/c1-13-16(22(32)26-2)8-19(13)38(33)31-21-20(14-3-4-17-18(7-14)37-12-36-17)23(30-11-29-21)34-5-6-35-24-27-9-15(25)10-28-24/h3-4,7,9-11,16H,5-6,8,12H2,1-2H3,(H,26,32)(H,29,30,31)
InChIKeyXPZWLLWSNPJNKC-UHFFFAOYSA-N
XLogP3.00
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide (CID 170175649) is 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide is CNC(=O)C1CC(S(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc3c(c2)OCO3)=C1C.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide?
The InChIKey is XPZWLLWSNPJNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O6S/c1-13-16(22(32)26-2)8-19(13)38(33)31-21-20(14-3-4-17-18(7-14)37-12-36-17)23(30-11-29-21)34-5-6-35-24-27-9-15(25)10-28-24/h3-4,7,9-11,16H,5-6,8,12H2,1-2H3,(H,26,32)(H,29,30,31).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide?
3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide has a molecular weight of 603.46 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]sulfinamoyl-N,2-dimethylcyclobut-2-ene-1-carboxamide is sourced from PubChem (CID 170175649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).