1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C17H21N5O — CID 112888867

IUPAC1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccnc(Nc3ccccc3C)n2)CC1
InChIInChI=1S/C17H21N5O/c1-13-5-3-4-6-15(13)19-17-18-8-7-16(20-17)22-11-9-21(10-12-22)14(2)23/h3-8H,9-12H2,1-2H3,(H,18,19,20)
InChIKeyUMLVCCCYKCKMDV-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.20
Rot. Bonds3

About 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112888867) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112888867
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccnc(Nc3ccccc3C)n2)CC1
InChIInChI=1S/C17H21N5O/c1-13-5-3-4-6-15(13)19-17-18-8-7-16(20-17)22-11-9-21(10-12-22)14(2)23/h3-8H,9-12H2,1-2H3,(H,18,19,20)
InChIKeyUMLVCCCYKCKMDV-UHFFFAOYSA-N
XLogP2.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methylphenyl)pyrimidin-2-amine
CID 112898304
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 80821422
ethyl 4-[2-(2,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897903
N-(2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112900997
N-(2,3-dimethylphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884524
1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193987
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112888867) is 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccnc(Nc3ccccc3C)n2)CC1.
What is the InChIKey of 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is UMLVCCCYKCKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-13-5-3-4-6-15(13)19-17-18-8-7-16(20-17)22-11-9-21(10-12-22)14(2)23/h3-8H,9-12H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 311.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112888867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).