2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C18H23N5O — CID 108996536

IUPAC2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccccc1CNCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23N5O/c1-15-5-2-3-6-16(15)13-19-14-17(24)22-9-11-23(12-10-22)18-20-7-4-8-21-18/h2-8,19H,9-14H2,1H3
InChIKeyPXKYUQLVGIQYPT-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.22
Rot. Bonds5

About 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 108996536) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID108996536
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccccc1CNCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23N5O/c1-15-5-2-3-6-16(15)13-19-14-17(24)22-9-11-23(12-10-22)18-20-7-4-8-21-18/h2-8,19H,9-14H2,1H3
InChIKeyPXKYUQLVGIQYPT-UHFFFAOYSA-N
XLogP1.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[(2-methylphenyl)methylamino]ethanone
CID 108996100
N-[(2-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108897251
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
2-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112994726
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108993062
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004865

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 108996536) is 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccccc1CNCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PXKYUQLVGIQYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-15-5-2-3-6-16(15)13-19-14-17(24)22-9-11-23(12-10-22)18-20-7-4-8-21-18/h2-8,19H,9-14H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 325.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 108996536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).