2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C16H17Cl2N5O — CID 109004960

IUPAC2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1cc(Cl)cc(Cl)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17Cl2N5O/c17-12-8-13(18)10-14(9-12)21-11-15(24)22-4-6-23(7-5-22)16-19-2-1-3-20-16/h1-3,8-10,21H,4-7,11H2
InChIKeyZHJHPATZEZKNOB-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.54
Rot. Bonds4

About 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109004960) has the molecular formula C16H17Cl2N5O and a molecular weight of 366.25 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID109004960
Molecular FormulaC16H17Cl2N5O
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC Name2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1cc(Cl)cc(Cl)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17Cl2N5O/c17-12-8-13(18)10-14(9-12)21-11-15(24)22-4-6-23(7-5-22)16-19-2-1-3-20-16/h1-3,8-10,21H,4-7,11H2
InChIKeyZHJHPATZEZKNOB-UHFFFAOYSA-N
XLogP2.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,5-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28515284
2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004935
2-(3,5-dichloroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004494
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
2-[(5-methyl-1,2-oxazol-3-yl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004974
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,5-dichloroanilino)ethanone
CID 55900630
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 109004960) is 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CNc1cc(Cl)cc(Cl)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZHJHPATZEZKNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O/c17-12-8-13(18)10-14(9-12)21-11-15(24)22-4-6-23(7-5-22)16-19-2-1-3-20-16/h1-3,8-10,21H,4-7,11H2.
What are the key properties of 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 366.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109004960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).