2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane

C61H66N12O9 — CID 158187129

IUPAC2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane
SMILESCC.CCNC(=O)C(=O)[C@H]1CN(c2ncccn2)C(=O)[C@@H]1Cc1ccccc1.O=C(NC1CC1)C(=O)[C@H]1CN(c2ccncn2)C(=O)[C@@H]1Cc1ccccc1.O=C(NC1CC1)C(=O)[C@H]1CN(c2ncccn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/2C20H20N4O3.C19H20N4O3.C2H6/c25-17(18(26)23-14-7-8-14)16-12-24(20-21-9-4-10-22-20)19(27)15(16)11-13-5-2-1-3-6-13;25-18(19(26)23-14-6-7-14)16-11-24(17-8-9-21-12-22-17)20(27)15(16)10-13-4-2-1-3-5-13;1-2-20-17(25)16(24)15-12-23(19-21-9-6-10-22-19)18(26)14(15)11-13-7-4-3-5-8-13;1-2/h1-6,9-10,14-16H,7-8,11-12H2,(H,23,26);1-5,8-9,12,14-16H,6-7,10-11H2,(H,23,26);3-10,14-15H,2,11-12H2,1H3,(H,20,25);1-2H3/t2*15-,16+;14-,15+;/m111./s1
InChIKeyFZGWLVMLTLUJRI-LALDBXFXSA-N
MW1111.27 g/mol
LogP4.32
Rot. Bonds18

About 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane

2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane (PubChem CID 158187129) has the molecular formula C61H66N12O9 and a molecular weight of 1111.27 g/mol. Its IUPAC name is 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane.

Molecular Properties

Compound Name2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane
PubChem CID158187129
Molecular FormulaC61H66N12O9
Molecular Weight1111.27 g/mol
Exact Mass1110.51
IUPAC Name2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane
SMILESCC.CCNC(=O)C(=O)[C@H]1CN(c2ncccn2)C(=O)[C@@H]1Cc1ccccc1.O=C(NC1CC1)C(=O)[C@H]1CN(c2ccncn2)C(=O)[C@@H]1Cc1ccccc1.O=C(NC1CC1)C(=O)[C@H]1CN(c2ncccn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/2C20H20N4O3.C19H20N4O3.C2H6/c25-17(18(26)23-14-7-8-14)16-12-24(20-21-9-4-10-22-20)19(27)15(16)11-13-5-2-1-3-6-13;25-18(19(26)23-14-6-7-14)16-11-24(17-8-9-21-12-22-17)20(27)15(16)10-13-4-2-1-3-5-13;1-2-20-17(25)16(24)15-12-23(19-21-9-6-10-22-19)18(26)14(15)11-13-7-4-3-5-8-13;1-2/h1-6,9-10,14-16H,7-8,11-12H2,(H,23,26);1-5,8-9,12,14-16H,6-7,10-11H2,(H,23,26);3-10,14-15H,2,11-12H2,1H3,(H,20,25);1-2H3/t2*15-,16+;14-,15+;/m111./s1
InChIKeyFZGWLVMLTLUJRI-LALDBXFXSA-N
XLogP4.32
TPSA276.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.27
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane?
The IUPAC name of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane (CID 158187129) is 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane.
What is the SMILES notation for 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane?
The canonical SMILES for 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane is CC.CCNC(=O)C(=O)[C@H]1CN(c2ncccn2)C(=O)[C@@H]1Cc1ccccc1.O=C(NC1CC1)C(=O)[C@H]1CN(c2ccncn2)C(=O)[C@@H]1Cc1ccccc1.O=C(NC1CC1)C(=O)[C@H]1CN(c2ncccn2)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane?
The InChIKey is FZGWLVMLTLUJRI-LALDBXFXSA-N. The full InChI is InChI=1S/2C20H20N4O3.C19H20N4O3.C2H6/c25-17(18(26)23-14-7-8-14)16-12-24(20-21-9-4-10-22-20)19(27)15(16)11-13-5-2-1-3-6-13;25-18(19(26)23-14-6-7-14)16-11-24(17-8-9-21-12-22-17)20(27)15(16)10-13-4-2-1-3-5-13;1-2-20-17(25)16(24)15-12-23(19-21-9-6-10-22-19)18(26)14(15)11-13-7-4-3-5-8-13;1-2/h1-6,9-10,14-16H,7-8,11-12H2,(H,23,26);1-5,8-9,12,14-16H,6-7,10-11H2,(H,23,26);3-10,14-15H,2,11-12H2,1H3,(H,20,25);1-2H3/t2*15-,16+;14-,15+;/m111./s1.
What are the key properties of 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane?
2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane has a molecular weight of 1111.27 g/mol, XLogP of 4.32, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-4-ylpyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide;2-[(3R,4R)-4-benzyl-5-oxo-1-pyrimidin-2-ylpyrrolidin-3-yl]-N-ethyl-2-oxoacetamide;ethane is sourced from PubChem (CID 158187129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).