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

C28H30F2N6O4 — CID 10699164

IUPACmethyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyUIJPUNVNCOWEMQ-UHFFFAOYSA-N
MW552.58 g/mol
LogP3.27
Rot. Bonds7

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

methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10699164) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10699164
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Namemethyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39)
InChIKeyUIJPUNVNCOWEMQ-UHFFFAOYSA-N
XLogP3.27
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10699164) is methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is UIJPUNVNCOWEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-18-24(26(37)40-2)25(19-8-9-21(29)22(30)16-19)36(28(39)33-18)27(38)32-10-5-11-34-12-14-35(15-13-34)23-7-4-3-6-20(23)17-31/h3-4,6-9,16,25H,5,10-15H2,1-2H3,(H,32,38)(H,33,39).
What are the key properties of methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 552.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10699164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).