3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

C17H27N5O — CID 119827988

IUPAC3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCN(c2ncccn2)CC1)C1CCNCC1
InChIInChI=1S/C17H27N5O/c1-14(15-3-7-18-8-4-15)13-16(23)21-9-11-22(12-10-21)17-19-5-2-6-20-17/h2,5-6,14-15,18H,3-4,7-13H2,1H3
InChIKeyDWFBWNVFBNHWMO-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.15
Rot. Bonds4

About 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 119827988) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID119827988
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCN(c2ncccn2)CC1)C1CCNCC1
InChIInChI=1S/C17H27N5O/c1-14(15-3-7-18-8-4-15)13-16(23)21-9-11-22(12-10-21)17-19-5-2-6-20-17/h2,5-6,14-15,18H,3-4,7-13H2,1H3
InChIKeyDWFBWNVFBNHWMO-UHFFFAOYSA-N
XLogP1.15
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-piperidin-4-yl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119854129
3-piperidin-4-yl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 119902308
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119828414
(3R)-3-cyclopropyl-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 95159800
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119756701
1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
3-piperidin-4-yl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 119876029
piperidin-4-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119827947
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119886168
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119687248

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 119827988) is 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is CC(CC(=O)N1CCN(c2ncccn2)CC1)C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is DWFBWNVFBNHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-14(15-3-7-18-8-4-15)13-16(23)21-9-11-22(12-10-21)17-19-5-2-6-20-17/h2,5-6,14-15,18H,3-4,7-13H2,1H3.
What are the key properties of 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 317.44 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 119827988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).