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

C29H35F2N5O7S — CID 18727037

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

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18727037) has the molecular formula C29H35F2N5O7S and a molecular weight of 635.69 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 18727037
• Molecular Formula: C29H35F2N5O7S
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.22
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(C)(=O)=O)CC2)C(=O)N1
• InChI: InChI=1S/C29H35F2N5O7S/c1-42-17-22-25(27(37)43-2)26(18-8-9-20(30)21(31)16-18)36(29(39)34-22)28(38)33-13-12-32-19-10-14-35(15-11-19)23-6-4-5-7-24(23)44(3,40)41/h4-9,16,19,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39)
• InChIKey: IMNHWHALIBMJGO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 18727037) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3S(C)(=O)=O)CC2)C(=O)N1.

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

The InChIKey is IMNHWHALIBMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O7S/c1-42-17-22-25(27(37)43-2)26(18-8-9-20(30)21(31)16-18)36(29(39)34-22)28(38)33-13-12-32-19-10-14-35(15-11-19)23-6-4-5-7-24(23)44(3,40)41/h4-9,16,19,26,32H,10-15,17H2,1-3H3,(H,33,38)(H,34,39).

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

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 635.69 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18727037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).