methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

C22H25FN4O2 — CID 135693580

About methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693580) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 135693580
• Molecular Formula: C22H25FN4O2
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.20
• IUPAC Name: methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)N/C1=N/CCc1ccccn1
• InChI: InChI=1S/C22H25FN4O2/c1-4-27-15(2)19(21(28)29-3)20(16-8-7-9-17(23)14-16)26-22(27)25-13-11-18-10-5-6-12-24-18/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,25,26)/t20-/m0/s1
• InChIKey: OQXZOPYTPQCEQS-FQEVSTJZSA-N
• XLogP: 3.23
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (CID 135693580) is methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)N/C1=N/CCc1ccccn1.

What is the InChIKey of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is OQXZOPYTPQCEQS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-4-27-15(2)19(21(28)29-3)20(16-8-7-9-17(23)14-16)26-22(27)25-13-11-18-10-5-6-12-24-18/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,25,26)/t20-/m0/s1.

What are the key properties of methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?

methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).