ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate

C22H29N5O5 — CID 4848181

IUPACethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1
InChIInChI=1S/C22H29N5O5/c1-3-32-21(30)16-10-7-11-26(13-16)14-17(28)25(2)18-19(23)27(22(31)24-20(18)29)12-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14,23H2,1-2H3,(H,24,29,31)
InChIKeyGHHQFWWGQFCTTD-UHFFFAOYSA-N
MW443.50 g/mol
LogP0.41
Rot. Bonds7

About ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate

ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 4848181) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID4848181
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Nameethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1
InChIInChI=1S/C22H29N5O5/c1-3-32-21(30)16-10-7-11-26(13-16)14-17(28)25(2)18-19(23)27(22(31)24-20(18)29)12-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14,23H2,1-2H3,(H,24,29,31)
InChIKeyGHHQFWWGQFCTTD-UHFFFAOYSA-N
XLogP0.41
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4791347
ethyl 1-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-3-carboxylate
CID 3244981
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-methylpiperidin-1-yl)acetamide
CID 4850492
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-cyclohexylacetate
CID 24980366
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 25564583
Methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 4848039
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylcyclohexanecarboxamide
CID 2469748
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 8588737
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 8781296
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 18277682
Methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 4848049
Ethyl 1-[2-({2-[benzyl(methyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 5309102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate (CID 4848181) is ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1.
What is the InChIKey of ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is GHHQFWWGQFCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-3-32-21(30)16-10-7-11-26(13-16)14-17(28)25(2)18-19(23)27(22(31)24-20(18)29)12-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14,23H2,1-2H3,(H,24,29,31).
What are the key properties of ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 4848181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).