2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C25H28ClFN4O5 — CID 93098846

About 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098846) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098846
• Molecular Formula: C25H28ClFN4O5
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)C(C(=O)OCCOC)=C1C
• InChI: InChI=1S/C25H28ClFN4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-17(13-16)28-24(33)29-18-8-9-20(27)19(26)14-18/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m1/s1
• InChIKey: IJPXDEQBIOAYIZ-JOCHJYFZSA-N
• XLogP: 5.06
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 93098846) is 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)C(C(=O)OCCOC)=C1C.

What is the InChIKey of 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is IJPXDEQBIOAYIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28ClFN4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-17(13-16)28-24(33)29-18-8-9-20(27)19(26)14-18/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m1/s1.

What are the key properties of 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 518.97 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).