2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone

C21H30N4O — CID 108755299

IUPAC2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ncn1
InChIInChI=1S/C21H30N4O/c1-15-6-19(23-14-22-15)24-2-4-25(5-3-24)20(26)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h6,14,16-18H,2-5,7-13H2,1H3
InChIKeyXYKKIIIPKLJDOI-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.04
Rot. Bonds3

About 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 108755299) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID108755299
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ncn1
InChIInChI=1S/C21H30N4O/c1-15-6-19(23-14-22-15)24-2-4-25(5-3-24)20(26)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h6,14,16-18H,2-5,7-13H2,1H3
InChIKeyXYKKIIIPKLJDOI-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-1-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122334104
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133300459
2-(1-adamantyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372321
2-(1-adamantyl)-1-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347159
2-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172899457
2-(1-adamantyl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 108753633
cyclohexyl-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755282
2-(3,4-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755384
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
N-cyclopentyl-4-(6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 71795117
N-cyclopropyl-2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-oxoacetamide
CID 133297271
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 108755299) is 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ncn1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is XYKKIIIPKLJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15-6-19(23-14-22-15)24-2-4-25(5-3-24)20(26)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h6,14,16-18H,2-5,7-13H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 354.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108755299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).