2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone

C25H34N4O — CID 124980298

IUPAC2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone
SMILESCc1nc([C@H]2CCCN(Cc3ccccc3)C2)nc(C)c1CC(=O)N1CCCCC1
InChIInChI=1S/C25H34N4O/c1-19-23(16-24(30)29-14-7-4-8-15-29)20(2)27-25(26-19)22-12-9-13-28(18-22)17-21-10-5-3-6-11-21/h3,5-6,10-11,22H,4,7-9,12-18H2,1-2H3/t22-/m0/s1
InChIKeyMHSJAUXIDAGDGV-QFIPXVFZSA-N
MW406.57 g/mol
LogP4.03
Rot. Bonds5

About 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone

2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone (PubChem CID 124980298) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone
PubChem CID124980298
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone
SMILESCc1nc([C@H]2CCCN(Cc3ccccc3)C2)nc(C)c1CC(=O)N1CCCCC1
InChIInChI=1S/C25H34N4O/c1-19-23(16-24(30)29-14-7-4-8-15-29)20(2)27-25(26-19)22-12-9-13-28(18-22)17-21-10-5-3-6-11-21/h3,5-6,10-11,22H,4,7-9,12-18H2,1-2H3/t22-/m0/s1
InChIKeyMHSJAUXIDAGDGV-QFIPXVFZSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,6-dimethyl-2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 110083249
2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone
CID 124984699
2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone
CID 125023466
1-[3-[4,6-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110083265
2-[4,6-dimethyl-2-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-methylacetamide
CID 110083293
1-[1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-3-yl]-2-phenylethanone
CID 70712573
N-cyclopropyl-2-[4,6-dimethyl-2-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidin-5-yl]acetamide
CID 110083297
N-cyclohexyl-2-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083373
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
2-[4,6-dimethyl-2-[1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidin-5-yl]acetamide
CID 110083309
N-cyclohexyl-2-[2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125021463

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone (CID 124980298) is 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone is Cc1nc([C@H]2CCCN(Cc3ccccc3)C2)nc(C)c1CC(=O)N1CCCCC1.
What is the InChIKey of 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone?
The InChIKey is MHSJAUXIDAGDGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N4O/c1-19-23(16-24(30)29-14-7-4-8-15-29)20(2)27-25(26-19)22-12-9-13-28(18-22)17-21-10-5-3-6-11-21/h3,5-6,10-11,22H,4,7-9,12-18H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone?
2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone has a molecular weight of 406.57 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124980298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).