4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

C24H22F3N7O4 — CID 15411195

About 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 15411195) has the molecular formula C24H22F3N7O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
• PubChem CID: 15411195
• Molecular Formula: C24H22F3N7O4
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.17
• IUPAC Name: 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
• SMILES: CC1(C)CN(c2ncc(C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1
• InChI: InChI=1S/C24H22F3N7O4/c1-23(2)13-33(22(36)31-23)21-29-11-18(19(28)30-21)20(35)32(12-14-5-3-8-17(9-14)34(37)38)16-7-4-6-15(10-16)24(25,26)27/h3-11H,12-13H2,1-2H3,(H,31,36)(H2,28,29,30)
• InChIKey: PCLOEWYPTWSNIQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 147.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 15411195) is 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is CC1(C)CN(c2ncc(C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1.

What is the InChIKey of 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?

The InChIKey is PCLOEWYPTWSNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O4/c1-23(2)13-33(22(36)31-23)21-29-11-18(19(28)30-21)20(35)32(12-14-5-3-8-17(9-14)34(37)38)16-7-4-6-15(10-16)24(25,26)27/h3-11H,12-13H2,1-2H3,(H,31,36)(H2,28,29,30).

What are the key properties of 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?

4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[(3-nitrophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 15411195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).