ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid

C33H39FN4O3 — CID 143677188

About ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid

ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid (PubChem CID 143677188) has the molecular formula C33H39FN4O3 and a molecular weight of 558.70 g/mol. Its IUPAC name is ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid.

Molecular Properties

• Compound Name: ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid
• PubChem CID: 143677188
• Molecular Formula: C33H39FN4O3
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.30
• IUPAC Name: ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid
• SMILES: CC.CCCc1nc(C)n(-c2ccc(C)cc2)c(=O)c1Cc1ccc(-c2ccccc2/C(N)=N/C)cc1F.O=CO
• InChI: InChI=1S/C30H31FN4O.C2H6.CH2O2/c1-5-8-28-26(30(36)35(20(3)34-28)23-15-11-19(2)12-16-23)17-22-14-13-21(18-27(22)31)24-9-6-7-10-25(24)29(32)33-4;1-2;2-1-3/h6-7,9-16,18H,5,8,17H2,1-4H3,(H2,32,33);1-2H3;1H,(H,2,3)
• InChIKey: MQRWTBCRQSFQJZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid?

The IUPAC name of ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid (CID 143677188) is ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid.

What is the SMILES notation for ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid?

The canonical SMILES for ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid is CC.CCCc1nc(C)n(-c2ccc(C)cc2)c(=O)c1Cc1ccc(-c2ccccc2/C(N)=N/C)cc1F.O=CO.

What is the InChIKey of ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid?

The InChIKey is MQRWTBCRQSFQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O.C2H6.CH2O2/c1-5-8-28-26(30(36)35(20(3)34-28)23-15-11-19(2)12-16-23)17-22-14-13-21(18-27(22)31)24-9-6-7-10-25(24)29(32)33-4;1-2;2-1-3/h6-7,9-16,18H,5,8,17H2,1-4H3,(H2,32,33);1-2H3;1H,(H,2,3).

What are the key properties of ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid?

ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid has a molecular weight of 558.70 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[3-fluoro-4-[[2-methyl-1-(4-methylphenyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]-N'-methylbenzenecarboximidamide;formic acid is sourced from PubChem (CID 143677188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).