methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C30H34F3N6O3+ — CID 162612201

About methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 162612201) has the molecular formula C30H34F3N6O3+ and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 162612201
• Molecular Formula: C30H34F3N6O3+
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.26
• IUPAC Name: methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CC[N+]2(C)CCCCC2)N1C(N)=O
• InChI: InChI=1S/C30H33F3N6O3/c1-19-25(27(40)42-3)26(24-11-10-20(18-34)16-21(24)12-15-39(2)13-5-4-6-14-39)38(29(36)41)28(35)37(19)23-9-7-8-22(17-23)30(31,32)33/h7-11,16-17,26,35H,4-6,12-15H2,1-3H3,(H-,36,41)/p+1/b35-28-/t26-/m1/s1
• InChIKey: ACQHZGSJRMWMSO-KPUXCSSPSA-O
• XLogP: 5.07
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 162612201) is methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2CC[N+]2(C)CCCCC2)N1C(N)=O.

What is the InChIKey of methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is ACQHZGSJRMWMSO-KPUXCSSPSA-O. The full InChI is InChI=1S/C30H33F3N6O3/c1-19-25(27(40)42-3)26(24-11-10-20(18-34)16-21(24)12-15-39(2)13-5-4-6-14-39)38(29(36)41)28(35)37(19)23-9-7-8-22(17-23)30(31,32)33/h7-11,16-17,26,35H,4-6,12-15H2,1-3H3,(H-,36,41)/p+1/b35-28-/t26-/m1/s1.

What are the key properties of methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 162612201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).