2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C26H30F3N5O2 — CID 155883501

About 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 155883501) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 155883501
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CC(C)CC#Cc1ncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
• InChI: InChI=1S/C26H30F3N5O2/c1-15(2)6-5-7-22-30-13-18(14-31-22)21-11-23(35)34-24(33-21)19-10-17(12-32-25(36)16(3)4)8-9-20(19)26(27,28)29/h8-10,13-16,21,24,33H,6,11-12H2,1-4H3,(H,32,36)(H,34,35)
• InChIKey: HFXCYSJUHBOQKL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 155883501) is 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

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

The canonical SMILES for 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)CC#Cc1ncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1.

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

The InChIKey is HFXCYSJUHBOQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-15(2)6-5-7-22-30-13-18(14-31-22)21-11-23(35)34-24(33-21)19-10-17(12-32-25(36)16(3)4)8-9-20(19)26(27,28)29/h8-10,13-16,21,24,33H,6,11-12H2,1-4H3,(H,32,36)(H,34,35).

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

2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 501.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[4-[2-(4-methylpent-1-ynyl)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 155883501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).