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

C17H21N5O — CID 54587266

IUPAC1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C17H21N5O/c1-14(23)21-9-11-22(12-10-21)17-18-8-7-16(20-17)19-13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H,18,19,20)
InChIKeyLHKBRGMCBGRJDE-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.76
Rot. Bonds4

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

1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 54587266) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID54587266
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nccc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C17H21N5O/c1-14(23)21-9-11-22(12-10-21)17-18-8-7-16(20-17)19-13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H,18,19,20)
InChIKeyLHKBRGMCBGRJDE-UHFFFAOYSA-N
XLogP1.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
CID 112889457
N-benzyl-2-morpholin-4-ylpyrimidin-4-amine
CID 46891015
1-[4-[4-[2-(4-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112889003
N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
CID 54582423
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
4-[[(2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 122048301
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888087
N-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112891904
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
2-piperidin-1-yl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112884645
1-[4-(4-ethylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 138460359

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 54587266) is 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nccc(NCc3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is LHKBRGMCBGRJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-14(23)21-9-11-22(12-10-21)17-18-8-7-16(20-17)19-13-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 311.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54587266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).