4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride

C23H23ClN4O2S — CID 118515256

IUPAC4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
SMILESCN1CCN(c2ncc(Sc3ccc(C(=O)Cl)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-27-11-13-28(14-12-27)23-25-15-20(31-19-9-7-18(8-10-19)21(24)29)22(26-23)30-16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3
InChIKeyAQEYKXSRELCTKN-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.34
Rot. Bonds7

About 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride

4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride (PubChem CID 118515256) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
PubChem CID118515256
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
SMILESCN1CCN(c2ncc(Sc3ccc(C(=O)Cl)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-27-11-13-28(14-12-27)23-25-15-20(31-19-9-7-18(8-10-19)21(24)29)22(26-23)30-16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3
InChIKeyAQEYKXSRELCTKN-UHFFFAOYSA-N
XLogP4.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515033
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
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
N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 122526772
4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid
CID 123174913
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
[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine
CID 123695044
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
2-amino-N-[4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]acetamide;2-methoxy-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylaniline;methyl 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoate;bis(4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylaniline);4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzaldehyde;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenol
CID 158369238
4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-iodobenzamide
CID 163697060

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride (CID 118515256) is 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride is CN1CCN(c2ncc(Sc3ccc(C(=O)Cl)cc3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride?
The InChIKey is AQEYKXSRELCTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-27-11-13-28(14-12-27)23-25-15-20(31-19-9-7-18(8-10-19)21(24)29)22(26-23)30-16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride?
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride has a molecular weight of 454.98 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride is sourced from PubChem (CID 118515256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).