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

C24H27N5O2S — CID 118515019

IUPAC4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCCc3ccccc3)n2)CC1
InChIInChI=1S/C24H27N5O2S/c1-28-12-14-29(15-13-28)24-26-17-21(32-20-9-7-19(8-10-20)22(25)30)23(27-24)31-16-11-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H2,25,30)
InChIKeyJCQJZKQTMCFQBI-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.10
Rot. Bonds8

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

4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515019) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515019
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCCc3ccccc3)n2)CC1
InChIInChI=1S/C24H27N5O2S/c1-28-12-14-29(15-13-28)24-26-17-21(32-20-9-7-19(8-10-20)22(25)30)23(27-24)31-16-11-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H2,25,30)
InChIKeyJCQJZKQTMCFQBI-UHFFFAOYSA-N
XLogP3.10
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.10
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-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide (CID 118515019) is 4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCCc3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is JCQJZKQTMCFQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-28-12-14-29(15-13-28)24-26-17-21(32-20-9-7-19(8-10-20)22(25)30)23(27-24)31-16-11-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H2,25,30).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide?
4-[2-(4-methylpiperazin-1-yl)-4-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 449.58 g/mol, XLogP of 3.10, 8 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-(2-phenylethoxy)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).