3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide

C20H29N7OS — CID 55933326

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCN2CCN(c3ncccn3)CC2)c(C)n1
InChIInChI=1S/C20H29N7OS/c1-15-17(16(2)25-20(24-15)29-3)5-6-18(28)21-9-10-26-11-13-27(14-12-26)19-22-7-4-8-23-19/h4,7-8H,5-6,9-14H2,1-3H3,(H,21,28)
InChIKeyXZFGEZVOWURCRS-UHFFFAOYSA-N
MW415.57 g/mol
LogP1.48
Rot. Bonds8

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide (PubChem CID 55933326) has the molecular formula C20H29N7OS and a molecular weight of 415.57 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
PubChem CID55933326
Molecular FormulaC20H29N7OS
Molecular Weight415.57 g/mol
Exact Mass415.22
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCN2CCN(c3ncccn3)CC2)c(C)n1
InChIInChI=1S/C20H29N7OS/c1-15-17(16(2)25-20(24-15)29-3)5-6-18(28)21-9-10-26-11-13-27(14-12-26)19-22-7-4-8-23-19/h4,7-8H,5-6,9-14H2,1-3H3,(H,21,28)
InChIKeyXZFGEZVOWURCRS-UHFFFAOYSA-N
XLogP1.48
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 55705216
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 30540760
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55820094
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 18119234
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 55931412
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030502
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]propanamide
CID 9473857
N-[3-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]propyl]thiophene-2-carboxamide
CID 55933196

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide (CID 55933326) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide is CSc1nc(C)c(CCC(=O)NCCN2CCN(c3ncccn3)CC2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?
The InChIKey is XZFGEZVOWURCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7OS/c1-15-17(16(2)25-20(24-15)29-3)5-6-18(28)21-9-10-26-11-13-27(14-12-26)19-22-7-4-8-23-19/h4,7-8H,5-6,9-14H2,1-3H3,(H,21,28).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide has a molecular weight of 415.57 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide is sourced from PubChem (CID 55933326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).