ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate

C22H30N6O5 — CID 16597038

IUPACethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C22H30N6O5/c1-3-25(15-17(29)26-10-12-27(13-11-26)22(32)33-4-2)18-19(23)28(21(31)24-20(18)30)14-16-8-6-5-7-9-16/h5-9H,3-4,10-15,23H2,1-2H3,(H,24,30,31)
InChIKeyXICKFMCVNYJOIG-UHFFFAOYSA-N
MW458.52 g/mol
LogP0.29
Rot. Bonds7

About ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate (PubChem CID 16597038) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
PubChem CID16597038
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Nameethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C22H30N6O5/c1-3-25(15-17(29)26-10-12-27(13-11-26)22(32)33-4-2)18-19(23)28(21(31)24-20(18)30)14-16-8-6-5-7-9-16/h5-9H,3-4,10-15,23H2,1-2H3,(H,24,30,31)
InChIKeyXICKFMCVNYJOIG-UHFFFAOYSA-N
XLogP0.29
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-amino-1-benzyl-5-[ethyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]amino]pyrimidine-2,4-dione
CID 43039348
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
6-amino-1-benzyl-5-[benzyl-(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-2,4-dione
CID 34646419
6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
CID 46527785
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-bromophenyl)acetamide
CID 41332177
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 16596955
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 16597002
ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
CID 109003906
N-(5-acetamido-2-methoxyphenyl)-2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetamide
CID 16597172
6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate (CID 16597038) is ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is XICKFMCVNYJOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-3-25(15-17(29)26-10-12-27(13-11-26)22(32)33-4-2)18-19(23)28(21(31)24-20(18)30)14-16-8-6-5-7-9-16/h5-9H,3-4,10-15,23H2,1-2H3,(H,24,30,31).
What are the key properties of ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16597038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).