3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

C17H28N4O — CID 814778

IUPAC3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCc1nc(C)c(C)c(N2CCN(C(=O)CC(C)(C)C)CC2)n1
InChIInChI=1S/C17H28N4O/c1-12-13(2)18-14(3)19-16(12)21-9-7-20(8-10-21)15(22)11-17(4,5)6/h7-11H2,1-6H3
InChIKeyUVEBVRDDHCDSOQ-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.49
Rot. Bonds2

About 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 814778) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID814778
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCc1nc(C)c(C)c(N2CCN(C(=O)CC(C)(C)C)CC2)n1
InChIInChI=1S/C17H28N4O/c1-12-13(2)18-14(3)19-16(12)21-9-7-20(8-10-21)15(22)11-17(4,5)6/h7-11H2,1-6H3
InChIKeyUVEBVRDDHCDSOQ-UHFFFAOYSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dichloro-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 814898
(4-tert-butylphenyl)-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4079517
1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 4193516
cyclopentyl-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 814901
1-[4-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 80766566
2-phenylmethoxy-1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 42774990
2,2-diphenyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 4677117
1-[4-(3-amino-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43462094
3,3-dimethyl-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 110727422
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 814778) is 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is Cc1nc(C)c(C)c(N2CCN(C(=O)CC(C)(C)C)CC2)n1.
What is the InChIKey of 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is UVEBVRDDHCDSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-12-13(2)18-14(3)19-16(12)21-9-7-20(8-10-21)15(22)11-17(4,5)6/h7-11H2,1-6H3.
What are the key properties of 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 304.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 814778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).