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

C17H21N5O — CID 112889034

IUPAC1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nccc(N(C)c3ccccc3)n2)CC1
InChIInChI=1S/C17H21N5O/c1-14(23)21-10-12-22(13-11-21)17-18-9-8-16(19-17)20(2)15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3
InChIKeyWTBZRITWKYTDSC-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.91
Rot. Bonds3

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

1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 112889034) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID112889034
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nccc(N(C)c3ccccc3)n2)CC1
InChIInChI=1S/C17H21N5O/c1-14(23)21-10-12-22(13-11-21)17-18-9-8-16(19-17)20(2)15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3
InChIKeyWTBZRITWKYTDSC-UHFFFAOYSA-N
XLogP1.91
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-methyl-N-phenylpyrimidin-4-amine
CID 112900795
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
1-[4-(4-ethylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 138460359
ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112892902
N-ethyl-2-(4-methylpiperazin-1-yl)-N-phenylpyrimidin-4-amine
CID 112888148
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-N-phenylacetamide
CID 113167136
2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 154829653
[2-(N-methylanilino)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109310584
N,N-diethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896475
3-(azepan-1-yl)-N-methyl-N-phenyl-1,2,4-triazin-5-amine
CID 112961359
1-[4-[4-(2-ethoxyethenyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 139343805

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 112889034) is 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nccc(N(C)c3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is WTBZRITWKYTDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-14(23)21-10-12-22(13-11-21)17-18-9-8-16(19-17)20(2)15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3.
What are the key properties of 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 311.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(N-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112889034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).