methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate

C22H29N5O5 — CID 4848039

IUPACmethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCN(C(=O)CN1CCC(C(=O)OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O5/c1-3-26(17(28)14-25-11-9-16(10-12-25)21(30)32-2)18-19(23)27(22(31)24-20(18)29)13-15-7-5-4-6-8-15/h4-8,16H,3,9-14,23H2,1-2H3,(H,24,29,31)
InChIKeyKMHGAHYQKCFUPE-UHFFFAOYSA-N
MW443.50 g/mol
LogP0.41
Rot. Bonds7

About methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 4848039) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID4848039
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Namemethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCN(C(=O)CN1CCC(C(=O)OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29N5O5/c1-3-26(17(28)14-25-11-9-16(10-12-25)21(30)32-2)18-19(23)27(22(31)24-20(18)29)13-15-7-5-4-6-8-15/h4-8,16H,3,9-14,23H2,1-2H3,(H,24,29,31)
InChIKeyKMHGAHYQKCFUPE-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 methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
6-Amino-5-benzylamino-1-butyl-1H-pyrimidine-2,4-dione
CID 2341173
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide
CID 2096792
6-Amino-1-benzyl-5-(benzylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2344558
6-Amino-1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363702
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4791347
N-(4-amino-1,3-dibenzyl-2,6-dioxopyrimidin-5-yl)formamide
CID 1045371
2-(4-amino-3-butyl-5-morpholin-4-yl-2,6-dioxopyrimidin-1-yl)-N-(1-phenylethyl)acetamide
CID 4221772
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-methylpiperidin-1-yl)acetamide
CID 4850492
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-benzylpiperazin-1-yl)-N-ethylacetamide
CID 5011099
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butylcyclopentanecarboxamide
CID 4791008
Ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 4848181

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate (CID 4848039) is methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate is CCN(C(=O)CN1CCC(C(=O)OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is KMHGAHYQKCFUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-3-26(17(28)14-25-11-9-16(10-12-25)21(30)32-2)18-19(23)27(22(31)24-20(18)29)13-15-7-5-4-6-8-15/h4-8,16H,3,9-14,23H2,1-2H3,(H,24,29,31).
What are the key properties of methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-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 methyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 4848039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).