ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane

C47H47N11O7 — CID 159375147

About ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane (PubChem CID 159375147) has the molecular formula C47H47N11O7 and a molecular weight of 877.96 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane
• PubChem CID: 159375147
• Molecular Formula: C47H47N11O7
• Molecular Weight: 877.96 g/mol
• Exact Mass: 877.37
• IUPAC Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane
• SMILES: C.CCOC(=O)c1cc(-c2cncn2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(-c4cncn4C)n3)c2)C1=O
• InChI: InChI=1S/C24H23N5O4.C22H20N6O3.CH4/c1-4-33-22(30)19-13-18(20-14-25-15-29(20)3)26-21(27-19)17-7-5-6-16(12-17)8-9-24(32)10-11-28(2)23(24)31;1-27-9-8-22(31,21(27)30)7-6-14-4-3-5-15(10-14)20-25-16(11-17(26-20)19(23)29)18-12-24-13-28(18)2;/h5-7,12-15,32H,4,10-11H2,1-3H3;3-5,10-13,31H,8-9H2,1-2H3,(H2,23,29);1H4/t24-;22-;/m00./s1
• InChIKey: LKFIPFDGJCGFLG-XXZSVDGWSA-N
• XLogP: 2.89
• TPSA: 237.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.96
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane?

The IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane (CID 159375147) is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane.

What is the SMILES notation for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane?

The canonical SMILES for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane is C.CCOC(=O)c1cc(-c2cncn2C)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(-c4cncn4C)n3)c2)C1=O.

What is the InChIKey of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane?

The InChIKey is LKFIPFDGJCGFLG-XXZSVDGWSA-N. The full InChI is InChI=1S/C24H23N5O4.C22H20N6O3.CH4/c1-4-33-22(30)19-13-18(20-14-25-15-29(20)3)26-21(27-19)17-7-5-6-16(12-17)8-9-24(32)10-11-28(2)23(24)31;1-27-9-8-22(31,21(27)30)7-6-14-4-3-5-15(10-14)20-25-16(11-17(26-20)19(23)29)18-12-24-13-28(18)2;/h5-7,12-15,32H,4,10-11H2,1-3H3;3-5,10-13,31H,8-9H2,1-2H3,(H2,23,29);1H4/t24-;22-;/m00./s1.

What are the key properties of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane?

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane has a molecular weight of 877.96 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane is sourced from PubChem (CID 159375147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).