methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H33F2N5O4 — CID 10768829

IUPACmethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C28H33F2N5O4/c1-18-7-4-5-8-23(18)34-15-13-33(14-16-34)12-6-11-31-27(37)35-25(20-9-10-21(29)22(30)17-20)24(26(36)39-3)19(2)32-28(35)38/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,31,37)(H,32,38)
InChIKeyHGFSCAYRXIIXIL-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.71
Rot. Bonds7

About methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10768829) has the molecular formula C28H33F2N5O4 and a molecular weight of 541.60 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10768829
Molecular FormulaC28H33F2N5O4
Molecular Weight541.60 g/mol
Exact Mass541.25
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C28H33F2N5O4/c1-18-7-4-5-8-23(18)34-15-13-33(14-16-34)12-6-11-31-27(37)35-25(20-9-10-21(29)22(30)17-20)24(26(36)39-3)19(2)32-28(35)38/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,31,37)(H,32,38)
InChIKeyHGFSCAYRXIIXIL-UHFFFAOYSA-N
XLogP3.71
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10768829) is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HGFSCAYRXIIXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O4/c1-18-7-4-5-8-23(18)34-15-13-33(14-16-34)12-6-11-31-27(37)35-25(20-9-10-21(29)22(30)17-20)24(26(36)39-3)19(2)32-28(35)38/h4-5,7-10,17,25H,6,11-16H2,1-3H3,(H,31,37)(H,32,38).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10768829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).