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

C28H34F2N6O5 — CID 18727007

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

methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727007) has the molecular formula C28H34F2N6O5 and a molecular weight of 572.61 g/mol. Its IUPAC name is methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 18727007
• Molecular Formula: C28H34F2N6O5
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.26
• IUPAC Name: methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-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(c3ccccc3N)CC2)C(=O)N1
• InChI: InChI=1S/C28H34F2N6O5/c1-40-16-22-24(26(37)41-2)25(17-7-8-19(29)20(30)15-17)36(28(39)34-22)27(38)33-12-11-32-18-9-13-35(14-10-18)23-6-4-3-5-21(23)31/h3-8,15,18,25,32H,9-14,16,31H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: DTFJDRYOYGQAIR-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 138.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727007) is methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-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(c3ccccc3N)CC2)C(=O)N1.

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

The InChIKey is DTFJDRYOYGQAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O5/c1-40-16-22-24(26(37)41-2)25(17-7-8-19(29)20(30)15-17)36(28(39)34-22)27(38)33-12-11-32-18-9-13-35(14-10-18)23-6-4-3-5-21(23)31/h3-8,15,18,25,32H,9-14,16,31H2,1-2H3,(H,33,38)(H,34,39).

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

methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).