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

C27H30ClF2N5O4 — CID 10554913

IUPACmethyl 3-[3-[4-(3-chlorophenyl)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(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H30ClF2N5O4/c1-17-23(25(36)39-2)24(18-7-8-21(29)22(30)15-18)35(27(38)32-17)26(37)31-9-4-10-33-11-13-34(14-12-33)20-6-3-5-19(28)16-20/h3,5-8,15-16,24H,4,9-14H2,1-2H3,(H,31,37)(H,32,38)
InChIKeyIIGHIMZENWTPRU-UHFFFAOYSA-N
MW562.02 g/mol
LogP4.05
Rot. Bonds7

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

methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10554913) has the molecular formula C27H30ClF2N5O4 and a molecular weight of 562.02 g/mol. Its IUPAC name is methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10554913
Molecular FormulaC27H30ClF2N5O4
Molecular Weight562.02 g/mol
Exact Mass561.20
IUPAC Namemethyl 3-[3-[4-(3-chlorophenyl)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(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C27H30ClF2N5O4/c1-17-23(25(36)39-2)24(18-7-8-21(29)22(30)15-18)35(27(38)32-17)26(37)31-9-4-10-33-11-13-34(14-12-33)20-6-3-5-19(28)16-20/h3,5-8,15-16,24H,4,9-14H2,1-2H3,(H,31,37)(H,32,38)
InChIKeyIIGHIMZENWTPRU-UHFFFAOYSA-N
XLogP4.05
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.02
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(3-chlorophenyl)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-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10554913) is methyl 3-[3-[4-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)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(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is IIGHIMZENWTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c1-17-23(25(36)39-2)24(18-7-8-21(29)22(30)15-18)35(27(38)32-17)26(37)31-9-4-10-33-11-13-34(14-12-33)20-6-3-5-19(28)16-20/h3,5-8,15-16,24H,4,9-14H2,1-2H3,(H,31,37)(H,32,38).
What are the key properties of methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 562.02 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10554913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).