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

C22H37N5O5 — CID 42996488

IUPACethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C22H37N5O5/c1-6-32-21(30)16-8-7-9-25(12-16)13-17(28)26(10-14(2)3)18-19(23)27(11-15(4)5)22(31)24-20(18)29/h14-16H,6-13,23H2,1-5H3,(H,24,29,31)
InChIKeyVFDRMNHKRIRVLU-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-3-carboxylate

ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 42996488) 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-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID42996488
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-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C22H37N5O5/c1-6-32-21(30)16-8-7-9-25(12-16)13-17(28)26(10-14(2)3)18-19(23)27(11-15(4)5)22(31)24-20(18)29/h14-16H,6-13,23H2,1-5H3,(H,24,29,31)
InChIKeyVFDRMNHKRIRVLU-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

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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-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-carboxylate (CID 42996488) is ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-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-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)C1.
What is the InChIKey of ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is VFDRMNHKRIRVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5/c1-6-32-21(30)16-8-7-9-25(12-16)13-17(28)26(10-14(2)3)18-19(23)27(11-15(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-3-carboxylate?
ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperidine-3-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-3-carboxylate is sourced from PubChem (CID 42996488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).