azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone

C23H30N4O — CID 109264112

IUPACazepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CCC(Cc3ccccc3)CC2)nc1)N1CCCCCC1
InChIInChI=1S/C23H30N4O/c28-22(26-12-6-1-2-7-13-26)21-17-24-23(25-18-21)27-14-10-20(11-15-27)16-19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,1-2,6-7,10-16H2
InChIKeyGXIPZZBHYJILLP-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.95
Rot. Bonds4

About azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone

azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 109264112) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
PubChem CID109264112
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Nameazepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CCC(Cc3ccccc3)CC2)nc1)N1CCCCCC1
InChIInChI=1S/C23H30N4O/c28-22(26-12-6-1-2-7-13-26)21-17-24-23(25-18-21)27-14-10-20(11-15-27)16-19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,1-2,6-7,10-16H2
InChIKeyGXIPZZBHYJILLP-UHFFFAOYSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 109264110
(4-benzylpiperidin-1-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone
CID 109152306
[5-(4-benzylpiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226329
2-(4-benzylpiperidin-1-yl)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249597
[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297729
[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249944
[2-(4-benzylpiperidin-1-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441062
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109152629
2-(4-benzylpiperidin-1-yl)-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247732

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone (CID 109264112) is azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone is O=C(c1cnc(N2CCC(Cc3ccccc3)CC2)nc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is GXIPZZBHYJILLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c28-22(26-12-6-1-2-7-13-26)21-17-24-23(25-18-21)27-14-10-20(11-15-27)16-19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,1-2,6-7,10-16H2.
What are the key properties of azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone?
azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109264112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).