2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C18H18F2N4O5 — CID 20662620

About 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20662620) has the molecular formula C18H18F2N4O5 and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 20662620
• Molecular Formula: C18H18F2N4O5
• Molecular Weight: 408.36 g/mol
• Exact Mass: 408.12
• IUPAC Name: 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: [C-]#[N+]CCOC(=O)C1=C(COC)NC(=O)N(C(=O)NC)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C18H18F2N4O5/c1-21-6-7-29-16(25)14-13(9-28-3)23-18(27)24(17(26)22-2)15(14)10-4-5-11(19)12(20)8-10/h4-5,8,15H,6-7,9H2,2-3H3,(H,22,26)(H,23,27)
• InChIKey: NNJHVYXKTNPVNX-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 101.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.36
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20662620) is 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is [C-]#[N+]CCOC(=O)C1=C(COC)NC(=O)N(C(=O)NC)C1c1ccc(F)c(F)c1.

What is the InChIKey of 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is NNJHVYXKTNPVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O5/c1-21-6-7-29-16(25)14-13(9-28-3)23-18(27)24(17(26)22-2)15(14)10-4-5-11(19)12(20)8-10/h4-5,8,15H,6-7,9H2,2-3H3,(H,22,26)(H,23,27).

What are the key properties of 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 408.36 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20662620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).