2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C17H21N5O — CID 4803568

IUPAC2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5O/c1-14-3-5-15(6-4-14)20-13-16(23)21-9-11-22(12-10-21)17-18-7-2-8-19-17/h2-8,20H,9-13H2,1H3
InChIKeyDLKOMZDBUVXFSM-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.55
Rot. Bonds4

About 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 4803568) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID4803568
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21N5O/c1-14-3-5-15(6-4-14)20-13-16(23)21-9-11-22(12-10-21)17-18-7-2-8-19-17/h2-8,20H,9-13H2,1H3
InChIKeyDLKOMZDBUVXFSM-UHFFFAOYSA-N
XLogP1.55
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004935
2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004960
2-[(5-methyl-1,2-oxazol-3-yl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004974
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108996536
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111095879
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
2-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112994726

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 4803568) is 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is DLKOMZDBUVXFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-14-3-5-15(6-4-14)20-13-16(23)21-9-11-22(12-10-21)17-18-7-2-8-19-17/h2-8,20H,9-13H2,1H3.
What are the key properties of 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 311.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4803568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).