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

C23H26N6OS — CID 118515023

IUPAC4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(NCc3ccccc3)n2)CC1
InChIInChI=1S/C23H26N6OS/c1-28-11-13-29(14-12-28)23-26-16-20(31-19-9-7-18(8-10-19)21(24)30)22(27-23)25-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyNWXYVGZEGUHBCT-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.09
Rot. Bonds7

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

4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515023) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515023
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(NCc3ccccc3)n2)CC1
InChIInChI=1S/C23H26N6OS/c1-28-11-13-29(14-12-28)23-26-16-20(31-19-9-7-18(8-10-19)21(24)30)22(27-23)25-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyNWXYVGZEGUHBCT-UHFFFAOYSA-N
XLogP3.09
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 118515023) is 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(NCc3ccccc3)n2)CC1.
What is the InChIKey of 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is NWXYVGZEGUHBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-28-11-13-29(14-12-28)23-26-16-20(31-19-9-7-18(8-10-19)21(24)30)22(27-23)25-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H2,24,30)(H,25,26,27).
What are the key properties of 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 434.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).