4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide

C25H29IN6O2S — CID 163697060

IUPAC4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)c(I)c3)c(OCc3cccc(N(C)C)c3)n2)CC1
InChIInChI=1S/C25H29IN6O2S/c1-30(2)18-6-4-5-17(13-18)16-34-24-22(35-19-7-8-20(23(27)33)21(26)14-19)15-28-25(29-24)32-11-9-31(3)10-12-32/h4-8,13-15H,9-12,16H2,1-3H3,(H2,27,33)
InChIKeyJXUZBBRLMJZFFB-UHFFFAOYSA-N
MW604.52 g/mol
LogP3.73
Rot. Bonds8

About 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide

4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide (PubChem CID 163697060) has the molecular formula C25H29IN6O2S and a molecular weight of 604.52 g/mol. Its IUPAC name is 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide.

Molecular Properties

Compound Name4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
PubChem CID163697060
Molecular FormulaC25H29IN6O2S
Molecular Weight604.52 g/mol
Exact Mass604.11
IUPAC Name4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)c(I)c3)c(OCc3cccc(N(C)C)c3)n2)CC1
InChIInChI=1S/C25H29IN6O2S/c1-30(2)18-6-4-5-17(13-18)16-34-24-22(35-19-7-8-20(23(27)33)21(26)14-19)15-28-25(29-24)32-11-9-31(3)10-12-32/h4-8,13-15H,9-12,16H2,1-3H3,(H2,27,33)
InChIKeyJXUZBBRLMJZFFB-UHFFFAOYSA-N
XLogP3.73
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide?
The IUPAC name of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide (CID 163697060) is 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide.
What is the SMILES notation for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide?
The canonical SMILES for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)c(I)c3)c(OCc3cccc(N(C)C)c3)n2)CC1.
What is the InChIKey of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide?
The InChIKey is JXUZBBRLMJZFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29IN6O2S/c1-30(2)18-6-4-5-17(13-18)16-34-24-22(35-19-7-8-20(23(27)33)21(26)14-19)15-28-25(29-24)32-11-9-31(3)10-12-32/h4-8,13-15H,9-12,16H2,1-3H3,(H2,27,33).
What are the key properties of 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide?
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide has a molecular weight of 604.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide is sourced from PubChem (CID 163697060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).