[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

C21H29N6O2+ — CID 8793756

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6O2/c1-16-6-4-7-17(2)20(16)24-18(28)14-25(3)15-19(29)26-10-12-27(13-11-26)21-22-8-5-9-23-21/h4-9H,10-15H2,1-3H3,(H,24,28)/p+1
InChIKeyLPCDUVHJBRYPMO-UHFFFAOYSA-O
MW397.50 g/mol
LogP-0.10
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8793756) has the molecular formula C21H29N6O2+ and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID8793756
Molecular FormulaC21H29N6O2+
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6O2/c1-16-6-4-7-17(2)20(16)24-18(28)14-25(3)15-19(29)26-10-12-27(13-11-26)21-22-8-5-9-23-21/h4-9H,10-15H2,1-3H3,(H,24,28)/p+1
InChIKeyLPCDUVHJBRYPMO-UHFFFAOYSA-O
XLogP-0.10
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8553468
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8542124
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]azanium
CID 8557498
(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8971670
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108996536
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 9288048
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348099
(2-hydroxy-3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43824625
N-[4-(dimethylamino)phenyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108951025
N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108950998

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (CID 8793756) is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is Cc1cccc(C)c1NC(=O)C[NH+](C)CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is LPCDUVHJBRYPMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N6O2/c1-16-6-4-7-17(2)20(16)24-18(28)14-25(3)15-19(29)26-10-12-27(13-11-26)21-22-8-5-9-23-21/h4-9H,10-15H2,1-3H3,(H,24,28)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 397.50 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8793756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).