4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

C23H21N5O4S — CID 130337197

IUPAC4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCNC(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C23H21N5O4S/c24-21(31)17-4-6-18(7-5-17)33-19-11-26-23(28-9-8-25-20(30)12-28)27-22(19)32-14-16-3-1-2-15(10-16)13-29/h1-7,10-11,13H,8-9,12,14H2,(H2,24,31)(H,25,30)
InChIKeyITNXHEVLBGYXEX-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.05
Rot. Bonds8

About 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 130337197) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID130337197
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCNC(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C23H21N5O4S/c24-21(31)17-4-6-18(7-5-17)33-19-11-26-23(28-9-8-25-20(30)12-28)27-22(19)32-14-16-3-1-2-15(10-16)13-29/h1-7,10-11,13H,8-9,12,14H2,(H2,24,31)(H,25,30)
InChIKeyITNXHEVLBGYXEX-UHFFFAOYSA-N
XLogP2.05
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]benzamide
CID 66973870
Hsp70-IN-1
CID 66973893
2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]propanamide
CID 76314775
4-[2-(4-Methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 92135945
4-[4-[2-(4-Fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515005
4-[4-[(4-Fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515029
4-[4-[(3-Iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515087
4-[4-[[3-(Dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515114
4-[4-[(3-Methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515115
4-[4-[(3-Ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515135
4-[4-[(2,4-Difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515136
4-[2-[3-(Dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515138

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 130337197) is 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is NC(=O)c1ccc(Sc2cnc(N3CCNC(=O)C3)nc2OCc2cccc(C=O)c2)cc1.
What is the InChIKey of 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is ITNXHEVLBGYXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c24-21(31)17-4-6-18(7-5-17)33-19-11-26-23(28-9-8-25-20(30)12-28)27-22(19)32-14-16-3-1-2-15(10-16)13-29/h1-7,10-11,13H,8-9,12,14H2,(H2,24,31)(H,25,30).
What are the key properties of 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 463.52 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-formylphenyl)methoxy]-2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 130337197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).