ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

C27H29N5O4 — CID 108771268

IUPACethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)Nc3cc(Nc4cc(C)ncn4)ccc3CC)CC2=O)cc1
InChIInChI=1S/C27H29N5O4/c1-4-18-6-9-21(30-24-12-17(3)28-16-29-24)14-23(18)31-26(34)20-13-25(33)32(15-20)22-10-7-19(8-11-22)27(35)36-5-2/h6-12,14,16,20H,4-5,13,15H2,1-3H3,(H,31,34)(H,28,29,30)
InChIKeyDMBVNJDNZQOOMR-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.26
Rot. Bonds8

About ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate

ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 108771268) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID108771268
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Nameethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)Nc3cc(Nc4cc(C)ncn4)ccc3CC)CC2=O)cc1
InChIInChI=1S/C27H29N5O4/c1-4-18-6-9-21(30-24-12-17(3)28-16-29-24)14-23(18)31-26(34)20-13-25(33)32(15-20)22-10-7-19(8-11-22)27(35)36-5-2/h6-12,14,16,20H,4-5,13,15H2,1-3H3,(H,31,34)(H,28,29,30)
InChIKeyDMBVNJDNZQOOMR-UHFFFAOYSA-N
XLogP4.26
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
ethyl 4-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190637
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192053
ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 42651426
ethyl 4-[[5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186826
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
ethyl 4-[[1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17321875
ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate
CID 108780035
methyl 2-[4-[[4-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108756628
ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188992
(3S)-1-(4-ethoxyphenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1085389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate (CID 108771268) is ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CC(C(=O)Nc3cc(Nc4cc(C)ncn4)ccc3CC)CC2=O)cc1.
What is the InChIKey of ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is DMBVNJDNZQOOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-4-18-6-9-21(30-24-12-17(3)28-16-29-24)14-23(18)31-26(34)20-13-25(33)32(15-20)22-10-7-19(8-11-22)27(35)36-5-2/h6-12,14,16,20H,4-5,13,15H2,1-3H3,(H,31,34)(H,28,29,30).
What are the key properties of ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate?
ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 487.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108771268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).