N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C22H21F3N4O3 — CID 137301987

About N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 137301987) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• PubChem CID: 137301987
• Molecular Formula: C22H21F3N4O3
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.16
• IUPAC Name: N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• SMILES: COc1ccc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)n2)cn1
• InChI: InChI=1S/C22H21F3N4O3/c1-12(2)21(31)27-10-13-4-6-16(22(23,24)25)15(8-13)20-28-17(9-18(30)29-20)14-5-7-19(32-3)26-11-14/h4-9,11-12H,10H2,1-3H3,(H,27,31)(H,28,29,30)
• InChIKey: SCYYJPMFXSPYRJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 137301987) is N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is COc1ccc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)n2)cn1.

What is the InChIKey of N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The InChIKey is SCYYJPMFXSPYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-12(2)21(31)27-10-13-4-6-16(22(23,24)25)15(8-13)20-28-17(9-18(30)29-20)14-5-7-19(32-3)26-11-14/h4-9,11-12H,10H2,1-3H3,(H,27,31)(H,28,29,30).

What are the key properties of N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 446.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).