methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H32F3N5O5 — CID 18727031

About methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727031) has the molecular formula C28H32F3N5O5 and a molecular weight of 575.59 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 18727031
• Molecular Formula: C28H32F3N5O5
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.24
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3cccc(F)c3)CC2)C(=O)N1
• InChI: InChI=1S/C28H32F3N5O5/c1-40-16-23-24(26(37)41-2)25(17-6-7-21(30)22(31)14-17)36(28(39)34-23)27(38)33-11-10-32-19-8-12-35(13-9-19)20-5-3-4-18(29)15-20/h3-7,14-15,19,25,32H,8-13,16H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: HORNOYSETRXNRM-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727031) is methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3cccc(F)c3)CC2)C(=O)N1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is HORNOYSETRXNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5/c1-40-16-23-24(26(37)41-2)25(17-6-7-21(30)22(31)14-17)36(28(39)34-23)27(38)33-11-10-32-19-8-12-35(13-9-19)20-5-3-4-18(29)15-20/h3-7,14-15,19,25,32H,8-13,16H2,1-2H3,(H,33,38)(H,34,39).

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 575.59 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).