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

C30H31Cl2F2N5O5 — CID 15516919

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

methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15516919) has the molecular formula C30H31Cl2F2N5O5 and a molecular weight of 650.51 g/mol. Its IUPAC name is methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 15516919
• Molecular Formula: C30H31Cl2F2N5O5
• Molecular Weight: 650.51 g/mol
• Exact Mass: 649.17
• IUPAC Name: methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-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)NCCCN2CCC(C#N)(c3ccc(Cl)cc3Cl)CC2)C(=O)N1
• InChI: InChI=1S/C30H31Cl2F2N5O5/c1-43-16-24-25(27(40)44-2)26(18-4-7-22(33)23(34)14-18)39(29(42)37-24)28(41)36-10-3-11-38-12-8-30(17-35,9-13-38)20-6-5-19(31)15-21(20)32/h4-7,14-15,26H,3,8-13,16H2,1-2H3,(H,36,41)(H,37,42)
• InChIKey: WIVRLOOXIUUHME-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 15516919) is methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-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)NCCCN2CCC(C#N)(c3ccc(Cl)cc3Cl)CC2)C(=O)N1.

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

The InChIKey is WIVRLOOXIUUHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F2N5O5/c1-43-16-24-25(27(40)44-2)26(18-4-7-22(33)23(34)14-18)39(29(42)37-24)28(41)36-10-3-11-38-12-8-30(17-35,9-13-38)20-6-5-19(31)15-21(20)32/h4-7,14-15,26H,3,8-13,16H2,1-2H3,(H,36,41)(H,37,42).

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

methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 650.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15516919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).