ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate

C22H31N5O6 — CID 24614988

IUPACethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H31N5O6/c1-5-33-21(30)15-6-8-16(9-7-15)24-12-17(28)26(10-11-32-4)18-19(23)27(13-14(2)3)22(31)25-20(18)29/h6-9,14,24H,5,10-13,23H2,1-4H3,(H,25,29,31)
InChIKeyLBCSKNPXQNEEHX-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.04
Rot. Bonds11

About ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate

ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate (PubChem CID 24614988) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate
PubChem CID24614988
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Nameethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H31N5O6/c1-5-33-21(30)15-6-8-16(9-7-15)24-12-17(28)26(10-11-32-4)18-19(23)27(13-14(2)3)22(31)25-20(18)29/h6-9,14,24H,5,10-13,23H2,1-4H3,(H,25,29,31)
InChIKeyLBCSKNPXQNEEHX-UHFFFAOYSA-N
XLogP1.04
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 55545228
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-4-(cyclopropanecarbonylamino)-N-(2-methoxyethyl)benzamide
CID 55340557
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3,5-dimethylbenzamide
CID 8840048
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 7782510
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-[3-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 30391240
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(3,4-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 8840063
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55703813
1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)thiourea
CID 9093796
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 42974573
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 86912912
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,4-dimethylanilino)acetamide
CID 9081186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate (CID 24614988) is ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate?
The InChIKey is LBCSKNPXQNEEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-5-33-21(30)15-6-8-16(9-7-15)24-12-17(28)26(10-11-32-4)18-19(23)27(13-14(2)3)22(31)25-20(18)29/h6-9,14,24H,5,10-13,23H2,1-4H3,(H,25,29,31).
What are the key properties of ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate has a molecular weight of 461.52 g/mol, XLogP of 1.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 24614988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).