2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone

C17H23N5OS — CID 138019137

IUPAC2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(N(C)CC(=O)N2CCN(C)CC2)nc(-c2cccs2)n1
InChIInChI=1S/C17H23N5OS/c1-13-11-15(19-17(18-13)14-5-4-10-24-14)21(3)12-16(23)22-8-6-20(2)7-9-22/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyBYXCOPCELLTMLY-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.72
Rot. Bonds4

About 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 138019137) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID138019137
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(N(C)CC(=O)N2CCN(C)CC2)nc(-c2cccs2)n1
InChIInChI=1S/C17H23N5OS/c1-13-11-15(19-17(18-13)14-5-4-10-24-14)21(3)12-16(23)22-8-6-20(2)7-9-22/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyBYXCOPCELLTMLY-UHFFFAOYSA-N
XLogP1.72
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]-1-piperazin-1-ylethanone
CID 119914930
2-[4-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)piperazin-1-yl]phenol
CID 154841713
N-cyclopropyl-6-methyl-2-thiophen-2-ylpyrimidin-4-amine
CID 117088125
1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 70787649
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
4-hydroxy-1-(4-methylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 82123450
2-methyl-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1H-pyrimidin-6-one
CID 136957593
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 31858971
2-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 80936172
(4-methylpiperazin-1-yl)-[1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropyl]methanone
CID 90502501
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 16562777
1-[3-[(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 117084522

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 138019137) is 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(N(C)CC(=O)N2CCN(C)CC2)nc(-c2cccs2)n1.
What is the InChIKey of 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is BYXCOPCELLTMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-11-15(19-17(18-13)14-5-4-10-24-14)21(3)12-16(23)22-8-6-20(2)7-9-22/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 345.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 138019137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).