1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid

C62H81FN6O8 — CID 143502193

About 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid

1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid (PubChem CID 143502193) has the molecular formula C62H81FN6O8 and a molecular weight of 1057.36 g/mol. Its IUPAC name is 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid.

Molecular Properties

• Compound Name: 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid
• PubChem CID: 143502193
• Molecular Formula: C62H81FN6O8
• Molecular Weight: 1057.36 g/mol
• Exact Mass: 1056.61
• IUPAC Name: 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid
• SMILES: C=CCC.CC.CC(=O)c1cc(C(C)=O)ncn1.CCCC.CCc1ccc(C)c(C)c1.Cc1cc(C(C)C)ccc1C(=O)O.Cc1cc(C(C)NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ncn2)ccc1C(=O)O
• InChI: InChI=1S/C23H21FN4O4.C11H14O2.C10H14.C8H8N2O2.C4H10.C4H8.C2H6/c1-13-9-16(5-8-18(13)23(31)32)14(2)28-22(30)20-10-19(26-12-27-20)21(29)25-11-15-3-6-17(24)7-4-15;1-7(2)9-4-5-10(11(12)13)8(3)6-9;1-4-10-6-5-8(2)9(3)7-10;1-5(11)7-3-8(6(2)12)10-4-9-7;2*1-3-4-2;1-2/h3-10,12,14H,11H2,1-2H3,(H,25,29)(H,28,30)(H,31,32);4-7H,1-3H3,(H,12,13);5-7H,4H2,1-3H3;3-4H,1-2H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3
• InChIKey: WLGZCFVZJIANFW-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 218.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.36
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid?

The IUPAC name of 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid (CID 143502193) is 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid.

What is the SMILES notation for 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid?

The canonical SMILES for 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid is C=CCC.CC.CC(=O)c1cc(C(C)=O)ncn1.CCCC.CCc1ccc(C)c(C)c1.Cc1cc(C(C)C)ccc1C(=O)O.Cc1cc(C(C)NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ncn2)ccc1C(=O)O.

What is the InChIKey of 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid?

The InChIKey is WLGZCFVZJIANFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4.C11H14O2.C10H14.C8H8N2O2.C4H10.C4H8.C2H6/c1-13-9-16(5-8-18(13)23(31)32)14(2)28-22(30)20-10-19(26-12-27-20)21(29)25-11-15-3-6-17(24)7-4-15;1-7(2)9-4-5-10(11(12)13)8(3)6-9;1-4-10-6-5-8(2)9(3)7-10;1-5(11)7-3-8(6(2)12)10-4-9-7;2*1-3-4-2;1-2/h3-10,12,14H,11H2,1-2H3,(H,25,29)(H,28,30)(H,31,32);4-7H,1-3H3,(H,12,13);5-7H,4H2,1-3H3;3-4H,1-2H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3.

What are the key properties of 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid?

1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid has a molecular weight of 1057.36 g/mol, XLogP of 14.02, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-acetylpyrimidin-4-yl)ethanone;butane;but-1-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid;2-methyl-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 143502193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).