2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium

C33H45F3N6O3 — CID 56639961

About 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium

2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium (PubChem CID 56639961) has the molecular formula C33H45F3N6O3 and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium.

Molecular Properties

• Compound Name: 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium
• PubChem CID: 56639961
• Molecular Formula: C33H45F3N6O3
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.35
• IUPAC Name: 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium
• SMILES: CC[N+](CC)(CC)CC.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)[O-]
• InChI: InChI=1S/C25H26F3N5O3.C8H20N/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;1-5-9(6-2,7-3)8-4/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);5-8H2,1-4H3/q;+1/p-1
• InChIKey: KUVPIWVKPHZELN-UHFFFAOYSA-M
• XLogP: 4.65
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium?

The IUPAC name of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium (CID 56639961) is 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium.

What is the SMILES notation for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium?

The canonical SMILES for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium is CC[N+](CC)(CC)CC.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)[O-].

What is the InChIKey of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium?

The InChIKey is KUVPIWVKPHZELN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26F3N5O3.C8H20N/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;1-5-9(6-2,7-3)8-4/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);5-8H2,1-4H3/q;+1/p-1.

What are the key properties of 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium?

2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium has a molecular weight of 630.76 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium is sourced from PubChem (CID 56639961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).