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

C18H23N5O — CID 109004883

IUPAC2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C18H23N5O/c1-14-4-5-16(12-15(14)2)21-13-17(24)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12,21H,8-11,13H2,1-2H3
InChIKeyNSZMNHOSFWJCIQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.85
Rot. Bonds4

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

2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109004883) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID109004883
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1C
InChIInChI=1S/C18H23N5O/c1-14-4-5-16(12-15(14)2)21-13-17(24)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12,21H,8-11,13H2,1-2H3
InChIKeyNSZMNHOSFWJCIQ-UHFFFAOYSA-N
XLogP1.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.85
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-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004960
2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004935
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 50929302
2-[(5-methyl-1,2-oxazol-3-yl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004974
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41299438
2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108996536
2-[(3,4-dimethylphenyl)sulfonylamino]-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 4968832
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
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 109004883) is 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is NSZMNHOSFWJCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-4-5-16(12-15(14)2)21-13-17(24)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12,21H,8-11,13H2,1-2H3.
What are the key properties of 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 325.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109004883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).