4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

C23H24IN5O2S — CID 118515070

IUPAC4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3cccc(I)c3)n2)CC1
InChIInChI=1S/C23H24IN5O2S/c1-28-9-11-29(12-10-28)23-26-14-20(32-19-7-5-17(6-8-19)21(25)30)22(27-23)31-15-16-3-2-4-18(24)13-16/h2-8,13-14H,9-12,15H2,1H3,(H2,25,30)
InChIKeyJDEIOTGZTOLVLD-UHFFFAOYSA-N
MW561.45 g/mol
LogP3.66
Rot. Bonds7

About 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515070) has the molecular formula C23H24IN5O2S and a molecular weight of 561.45 g/mol. Its IUPAC name is 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515070
Molecular FormulaC23H24IN5O2S
Molecular Weight561.45 g/mol
Exact Mass561.07
IUPAC Name4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3cccc(I)c3)n2)CC1
InChIInChI=1S/C23H24IN5O2S/c1-28-9-11-29(12-10-28)23-26-14-20(32-19-7-5-17(6-8-19)21(25)30)22(27-23)31-15-16-3-2-4-18(24)13-16/h2-8,13-14H,9-12,15H2,1H3,(H2,25,30)
InChIKeyJDEIOTGZTOLVLD-UHFFFAOYSA-N
XLogP3.66
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515033
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
CID 163697060
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
CID 161448275
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 123492094
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515055
4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515023
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 122526772
4-[4-[(3-iodophenyl)methoxy]-2-[4-[4-(oxan-2-yloxy)but-2-ynyl]piperazin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515284

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 118515070) is 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3cccc(I)c3)n2)CC1.
What is the InChIKey of 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is JDEIOTGZTOLVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN5O2S/c1-28-9-11-29(12-10-28)23-26-14-20(32-19-7-5-17(6-8-19)21(25)30)22(27-23)31-15-16-3-2-4-18(24)13-16/h2-8,13-14H,9-12,15H2,1H3,(H2,25,30).
What are the key properties of 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 561.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).