1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C18H23N5O2 — CID 112858484

IUPAC1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(Nc2cc(N3CCN(C(C)=O)CC3)ncn2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-25-16-6-4-15(5-7-16)21-17-12-18(20-13-19-17)23-10-8-22(9-11-23)14(2)24/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeySJKWLKOFQHPRHA-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112858484) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112858484
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(Nc2cc(N3CCN(C(C)=O)CC3)ncn2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-25-16-6-4-15(5-7-16)21-17-12-18(20-13-19-17)23-10-8-22(9-11-23)14(2)24/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeySJKWLKOFQHPRHA-UHFFFAOYSA-N
XLogP2.29
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862274
ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 17013111
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
1-[4-[6-(2,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858448
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858485
[6-(4-ethoxyanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342436
1-[4-[6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112855082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112858484) is 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CCOc1ccc(Nc2cc(N3CCN(C(C)=O)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is SJKWLKOFQHPRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-25-16-6-4-15(5-7-16)21-17-12-18(20-13-19-17)23-10-8-22(9-11-23)14(2)24/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 341.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112858484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).