methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

C25H25N5O4 — CID 108768483

IUPACmethyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)CC1=O
InChIInChI=1S/C25H25N5O4/c1-15-11-16(2)27-25(26-15)29-19-8-6-7-18(13-19)28-23(32)17-12-22(31)30(14-17)21-10-5-4-9-20(21)24(33)34-3/h4-11,13,17H,12,14H2,1-3H3,(H,28,32)(H,26,27,29)
InChIKeyDEVMZWKMIYGVFZ-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 108768483) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID108768483
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Namemethyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)CC1=O
InChIInChI=1S/C25H25N5O4/c1-15-11-16(2)27-25(26-15)29-19-8-6-7-18(13-19)28-23(32)17-12-22(31)30(14-17)21-10-5-4-9-20(21)24(33)34-3/h4-11,13,17H,12,14H2,1-3H3,(H,28,32)(H,26,27,29)
InChIKeyDEVMZWKMIYGVFZ-UHFFFAOYSA-N
XLogP3.62
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108767041
methyl 2-[4-[(3,5-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189187
methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189225
methyl 2-[4-[(3,4-difluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189242
methyl 2-[4-[[4-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108756628
methyl 2-[4-[(4-methoxycarbonylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189228
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108768488
methyl 2-[4-[(4-tert-butylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189200
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485
methyl 3-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113185952
N-(3-methoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885956
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 108768483) is methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CC(C(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)CC1=O.
What is the InChIKey of methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is DEVMZWKMIYGVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-15-11-16(2)27-25(26-15)29-19-8-6-7-18(13-19)28-23(32)17-12-22(31)30(14-17)21-10-5-4-9-20(21)24(33)34-3/h4-11,13,17H,12,14H2,1-3H3,(H,28,32)(H,26,27,29).
What are the key properties of methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 459.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108768483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).