N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide

C20H24F4N4O4 — CID 137045768

About N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137045768) has the molecular formula C20H24F4N4O4 and a molecular weight of 460.43 g/mol. Its IUPAC name is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide
• PubChem CID: 137045768
• Molecular Formula: C20H24F4N4O4
• Molecular Weight: 460.43 g/mol
• Exact Mass: 460.17
• IUPAC Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide
• SMILES: COC[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)CC(C)C)n1)c1ccc(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C20H24F4N4O4/c1-11(2)9-28(3)19-26-14(8-17(29)27-19)18(30)25-15(10-31-4)12-5-6-16(13(21)7-12)32-20(22,23)24/h5-8,11,15H,9-10H2,1-4H3,(H,25,30)(H,26,27,29)/t15-/m1/s1
• InChIKey: VSVSEGBLSGBZJY-OAHLLOKOSA-N
• XLogP: 3.02
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137045768) is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)CC(C)C)n1)c1ccc(OC(F)(F)F)c(F)c1.

What is the InChIKey of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide?

The InChIKey is VSVSEGBLSGBZJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24F4N4O4/c1-11(2)9-28(3)19-26-14(8-17(29)27-19)18(30)25-15(10-31-4)12-5-6-16(13(21)7-12)32-20(22,23)24/h5-8,11,15H,9-10H2,1-4H3,(H,25,30)(H,26,27,29)/t15-/m1/s1.

What are the key properties of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide?

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 460.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).