3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C29H32F2N6O5 — CID 22615368

About 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 22615368) has the molecular formula C29H32F2N6O5 and a molecular weight of 582.61 g/mol. Its IUPAC name is 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 22615368
• Molecular Formula: C29H32F2N6O5
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.24
• IUPAC Name: 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: COCC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(C)cc3C#N)CC2)C(=O)N1
• InChI: InChI=1S/C29H32F2N6O5/c1-17-3-6-24(19(13-17)15-32)36-11-7-20(8-12-36)33-9-10-34-28(40)37-26(18-4-5-21(30)22(31)14-18)25(27(38)39)23(16-42-2)35-29(37)41/h3-6,13-14,20,26,33H,7-12,16H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)
• InChIKey: CYNWTCFCLZHZTG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 147.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
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 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 22615368) is 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is COCC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccc(C)cc3C#N)CC2)C(=O)N1.

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

The InChIKey is CYNWTCFCLZHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O5/c1-17-3-6-24(19(13-17)15-32)36-11-7-20(8-12-36)33-9-10-34-28(40)37-26(18-4-5-21(30)22(31)14-18)25(27(38)39)23(16-42-2)35-29(37)41/h3-6,13-14,20,26,33H,7-12,16H2,1-2H3,(H,34,40)(H,35,41)(H,38,39).

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

3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 582.61 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 22615368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).