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

C28H31F4N5O5 — CID 18727030

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

methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3,5-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727030) has the molecular formula C28H31F4N5O5 and a molecular weight of 593.58 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 18727030
• Molecular Formula: C28H31F4N5O5
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.23
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3,5-difluorophenyl)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(c3cc(F)cc(F)c3)CC2)C(=O)N1
• InChI: InChI=1S/C28H31F4N5O5/c1-41-15-23-24(26(38)42-2)25(16-3-4-21(31)22(32)11-16)37(28(40)35-23)27(39)34-8-7-33-19-5-9-36(10-6-19)20-13-17(29)12-18(30)14-20/h3-4,11-14,19,25,33H,5-10,15H2,1-2H3,(H,34,39)(H,35,40)
• InChIKey: ODDIPFORNVXOMG-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	3.35
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727030) is methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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(c3cc(F)cc(F)c3)CC2)C(=O)N1.

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

The InChIKey is ODDIPFORNVXOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O5/c1-41-15-23-24(26(38)42-2)25(16-3-4-21(31)22(32)11-16)37(28(40)35-23)27(39)34-8-7-33-19-5-9-36(10-6-19)20-13-17(29)12-18(30)14-20/h3-4,11-14,19,25,33H,5-10,15H2,1-2H3,(H,34,39)(H,35,40).

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

methyl 4-(3,4-difluorophenyl)-3-[2-[[1-(3,5-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 593.58 g/mol, XLogP of 3.35, 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-(3,5-difluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).