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

C23H28N4O2 — CID 125023466

IUPAC2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nc([C@H]2CCN(C(=O)c3ccccc3)C2)nc(C)c1CC(=O)N1CCCC1
InChIInChI=1S/C23H28N4O2/c1-16-20(14-21(28)26-11-6-7-12-26)17(2)25-22(24-16)19-10-13-27(15-19)23(29)18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-15H2,1-2H3/t19-/m0/s1
InChIKeyYYJOGOXYKNIKRY-IBGZPJMESA-N
MW392.50 g/mol
LogP2.89
Rot. Bonds4

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

2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 125023466) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone
PubChem CID125023466
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nc([C@H]2CCN(C(=O)c3ccccc3)C2)nc(C)c1CC(=O)N1CCCC1
InChIInChI=1S/C23H28N4O2/c1-16-20(14-21(28)26-11-6-7-12-26)17(2)25-22(24-16)19-10-13-27(15-19)23(29)18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-15H2,1-2H3/t19-/m0/s1
InChIKeyYYJOGOXYKNIKRY-IBGZPJMESA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 124980298
2-[4,6-dimethyl-2-[1-(2-phenylethyl)piperidin-3-yl]pyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 110083249
1-[3-[4,6-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110083265
1-[3-[4,6-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-2-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 110088511
2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125006080
2-(1-benzoylpyrrolidin-3-yl)-5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 127244643
2-[2-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124994211
2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 124967312
2-[2-[1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-methylacetamide
CID 110083301
2-[2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-morpholin-4-ylethanone
CID 124984699
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
N-ethyl-2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125026551

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone (CID 125023466) is 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone is Cc1nc([C@H]2CCN(C(=O)c3ccccc3)C2)nc(C)c1CC(=O)N1CCCC1.
What is the InChIKey of 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YYJOGOXYKNIKRY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-20(14-21(28)26-11-6-7-12-26)17(2)25-22(24-16)19-10-13-27(15-19)23(29)18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone?
2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 392.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-1-benzoylpyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 125023466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).