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

C27H30F2N6O6 — CID 10531157

IUPACmethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H30F2N6O6/c1-17-23(25(36)41-2)24(18-8-9-19(28)20(29)16-18)34(27(38)31-17)26(37)30-10-5-11-32-12-14-33(15-13-32)21-6-3-4-7-22(21)35(39)40/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H,30,37)(H,31,38)
InChIKeyQORSFUXHRJFURF-UHFFFAOYSA-N
MW572.57 g/mol
LogP3.31
Rot. Bonds8

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

methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10531157) has the molecular formula C27H30F2N6O6 and a molecular weight of 572.57 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)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-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10531157
Molecular FormulaC27H30F2N6O6
Molecular Weight572.57 g/mol
Exact Mass572.22
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H30F2N6O6/c1-17-23(25(36)41-2)24(18-8-9-19(28)20(29)16-18)34(27(38)31-17)26(37)30-10-5-11-32-12-14-33(15-13-32)21-6-3-4-7-22(21)35(39)40/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H,30,37)(H,31,38)
InChIKeyQORSFUXHRJFURF-UHFFFAOYSA-N
XLogP3.31
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)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-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10531157) is methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)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-nitrophenyl)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-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is QORSFUXHRJFURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O6/c1-17-23(25(36)41-2)24(18-8-9-19(28)20(29)16-18)34(27(38)31-17)26(37)30-10-5-11-32-12-14-33(15-13-32)21-6-3-4-7-22(21)35(39)40/h3-4,6-9,16,24H,5,10-15H2,1-2H3,(H,30,37)(H,31,38).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 572.57 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-methyl-3-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10531157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).