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

C23H25N5O2S — CID 118515016

IUPAC4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O2S/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,(H2,24,29)
InChIKeyJJBZLJHDFLYWDZ-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.06
Rot. Bonds7

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

4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515016) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515016
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O2S/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,(H2,24,29)
InChIKeyJJBZLJHDFLYWDZ-UHFFFAOYSA-N
XLogP3.06
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide (CID 118515016) is 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is JJBZLJHDFLYWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/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,(H2,24,29).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide?
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 435.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 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]sulfanylbenzamide is sourced from PubChem (CID 118515016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).