(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

C29H31F3N6O4S — CID 58133706

About (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide

(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (PubChem CID 58133706) has the molecular formula C29H31F3N6O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• PubChem CID: 58133706
• Molecular Formula: C29H31F3N6O4S
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.21
• IUPAC Name: (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
• SMILES: [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N(C)CCN(CC)CC)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
• InChI: InChI=1S/C29H31F3N6O4S/c1-7-36(8-2)15-14-35(5)27(39)38-26(23-13-12-20(18-33)16-24(23)43(6,41)42)25(34-4)19(3)37(28(38)40)22-11-9-10-21(17-22)29(30,31)32/h9-13,16-17,26H,7-8,14-15H2,1-3,5-6H3/t26-/m1/s1
• InChIKey: USGIPQCDELUKRE-AREMUKBSSA-N
• XLogP: 5.51
• TPSA: 109.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The IUPAC name of (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide (CID 58133706) is (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide.

What is the SMILES notation for (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The canonical SMILES for (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C(=O)N(C)CCN(CC)CC)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O.

What is the InChIKey of (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

The InChIKey is USGIPQCDELUKRE-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31F3N6O4S/c1-7-36(8-2)15-14-35(5)27(39)38-26(23-13-12-20(18-33)16-24(23)43(6,41)42)25(34-4)19(3)37(28(38)40)22-11-9-10-21(17-22)29(30,31)32/h9-13,16-17,26H,7-8,14-15H2,1-3,5-6H3/t26-/m1/s1.

What are the key properties of (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide?

(4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide has a molecular weight of 616.67 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(4-cyano-2-methylsulfonylphenyl)-N-[2-(diethylamino)ethyl]-5-isocyano-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide is sourced from PubChem (CID 58133706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).