ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate

C28H29N5O6 — CID 155435750

IUPACethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OC[C@@H]1CCC(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C28H29N5O6/c1-4-38-28(35)24-25(30)31-26(18-7-5-6-17(12-18)14-29)32-27(24)39-16-20-9-11-23(34)33(20)15-19-8-10-21(36-2)13-22(19)37-3/h5-8,10,12-13,20H,4,9,11,15-16H2,1-3H3,(H2,30,31,32)/t20-/m0/s1
InChIKeyDKLDTEIGZQVAQU-FQEVSTJZSA-N
MW531.57 g/mol
LogP3.36
Rot. Bonds10

About ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate

ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate (PubChem CID 155435750) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
PubChem CID155435750
Molecular FormulaC28H29N5O6
Molecular Weight531.57 g/mol
Exact Mass531.21
IUPAC Nameethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OC[C@@H]1CCC(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C28H29N5O6/c1-4-38-28(35)24-25(30)31-26(18-7-5-6-17(12-18)14-29)32-27(24)39-16-20-9-11-23(34)33(20)15-19-8-10-21(36-2)13-22(19)37-3/h5-8,10,12-13,20H,4,9,11,15-16H2,1-3H3,(H2,30,31,32)/t20-/m0/s1
InChIKeyDKLDTEIGZQVAQU-FQEVSTJZSA-N
XLogP3.36
TPSA149.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-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

Related Compounds

ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
CID 155435657
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872
4-amino-2-(3-cyanophenyl)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
ethyl 4-amino-2-(3-cyanophenyl)-6-[(2S)-1-phenylmethoxybutan-2-yl]oxypyrimidine-5-carboxylate
CID 155435713
5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 76790382
ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
CID 155447879
4-[[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-1-yl]methyl]benzonitrile
CID 174857731
4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435506
4-amino-2-(3-cyanophenyl)-6-[(2R)-2-hydroxybutoxy]-N-(2-methoxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155747485
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
4-amino-2-(3-cyanophenyl)-6-cyclobutyloxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide;difluoromethane
CID 155747495

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate (CID 155435750) is ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate is CCOC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1OC[C@@H]1CCC(=O)N1Cc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
The InChIKey is DKLDTEIGZQVAQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N5O6/c1-4-38-28(35)24-25(30)31-26(18-7-5-6-17(12-18)14-29)32-27(24)39-16-20-9-11-23(34)33(20)15-19-8-10-21(36-2)13-22(19)37-3/h5-8,10,12-13,20H,4,9,11,15-16H2,1-3H3,(H2,30,31,32)/t20-/m0/s1.
What are the key properties of ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate?
ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate is sourced from PubChem (CID 155435750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).