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

C22H37N5O5 — CID 3976387

IUPACethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C22H37N5O5/c1-6-32-21(30)16-7-9-25(10-8-16)13-17(28)26(11-14(2)3)18-19(23)27(12-15(4)5)22(31)24-20(18)29/h14-16H,6-13,23H2,1-5H3,(H,24,29,31)
InChIKeyLQILMYFLKIFSPT-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.04
Rot. Bonds9

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

ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 3976387) has the molecular formula C22H37N5O5 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID3976387
Molecular FormulaC22H37N5O5
Molecular Weight451.57 g/mol
Exact Mass451.28
IUPAC Nameethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C22H37N5O5/c1-6-32-21(30)16-7-9-25(10-8-16)13-17(28)26(11-14(2)3)18-19(23)27(12-15(4)5)22(31)24-20(18)29/h14-16H,6-13,23H2,1-5H3,(H,24,29,31)
InChIKeyLQILMYFLKIFSPT-UHFFFAOYSA-N
XLogP1.04
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(2-Oxo-2-piperidin-1-ylethyl) 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24818030
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24819732
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 24978792
Ethyl 1-(6-amino-1-ethyl-2,4-dioxopyrimidin-5-yl)piperidine-3-carboxylate
CID 4825889
2,2,2-Trifluoroethyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)carbamoyl]piperidine-1-carboxylate
CID 45862805
Ethyl 4-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 4854888
Ethyl 1-(1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperidine-4-carboxylate
CID 22421352
Tert-butyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbamoyl]piperidine-1-carboxylate
CID 67041567
Methyl 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
CID 170151837
Methyl 1-[6-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)hexyl]piperidine-4-carboxylate
CID 170151860
ethyl 1-(2,4-dioxo-1H-pyrimidin-5-yl)piperidine-4-carboxylate
CID 177244094
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate
CID 4830949

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 3976387) is ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is LQILMYFLKIFSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5/c1-6-32-21(30)16-7-9-25(10-8-16)13-17(28)26(11-14(2)3)18-19(23)27(12-15(4)5)22(31)24-20(18)29/h14-16H,6-13,23H2,1-5H3,(H,24,29,31).
What are the key properties of ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 1.04, 9 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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 3976387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).