2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C24H21F3N4O2 — CID 137301881

About 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 137301881) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 137301881
• Molecular Formula: C24H21F3N4O2
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.16
• IUPAC Name: 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CC#Cc1cncc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)n2)c1
• InChI: InChI=1S/C24H21F3N4O2/c1-4-5-15-8-17(13-28-11-15)20-10-21(32)31-22(30-20)18-9-16(12-29-23(33)14(2)3)6-7-19(18)24(25,26)27/h6-11,13-14H,12H2,1-3H3,(H,29,33)(H,30,31,32)
• InChIKey: BTMPHRMFJTVUNH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 137301881) is 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC#Cc1cncc(-c2cc(=O)[nH]c(-c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)n2)c1.

What is the InChIKey of 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is BTMPHRMFJTVUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-4-5-15-8-17(13-28-11-15)20-10-21(32)31-22(30-20)18-9-16(12-29-23(33)14(2)3)6-7-19(18)24(25,26)27/h6-11,13-14H,12H2,1-3H3,(H,29,33)(H,30,31,32).

What are the key properties of 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 454.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[6-oxo-4-(5-prop-1-ynyl-3-pyridinyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 137301881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).