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

C24H34N6O5 — CID 34651964

IUPACethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
SMILESCCCCn1c(N)c(N(CC(=O)N2CCN(C(=O)OCC)CC2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N6O5/c1-3-5-11-30-21(25)20(22(32)26-23(30)33)29(16-18-9-7-6-8-10-18)17-19(31)27-12-14-28(15-13-27)24(34)35-4-2/h6-10H,3-5,11-17,25H2,1-2H3,(H,26,32,33)
InChIKeyUBTPWHIASQHUBS-UHFFFAOYSA-N
MW486.57 g/mol
LogP1.23
Rot. Bonds9

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

ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate (PubChem CID 34651964) has the molecular formula C24H34N6O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
PubChem CID34651964
Molecular FormulaC24H34N6O5
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Nameethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
SMILESCCCCn1c(N)c(N(CC(=O)N2CCN(C(=O)OCC)CC2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N6O5/c1-3-5-11-30-21(25)20(22(32)26-23(30)33)29(16-18-9-7-6-8-10-18)17-19(31)27-12-14-28(15-13-27)24(34)35-4-2/h6-10H,3-5,11-17,25H2,1-2H3,(H,26,32,33)
InChIKeyUBTPWHIASQHUBS-UHFFFAOYSA-N
XLogP1.23
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310
6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871138
ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
CID 16597038
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 34651789
6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
6-amino-1-benzyl-5-[benzyl-(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-2,4-dione
CID 34646419
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-carbamoylpropanamide
CID 30891861
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 30871126
ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
CID 109003906
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 34651452
ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30871116

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate (CID 34651964) is ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate is CCCCn1c(N)c(N(CC(=O)N2CCN(C(=O)OCC)CC2)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is UBTPWHIASQHUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5/c1-3-5-11-30-21(25)20(22(32)26-23(30)33)29(16-18-9-7-6-8-10-18)17-19(31)27-12-14-28(15-13-27)24(34)35-4-2/h6-10H,3-5,11-17,25H2,1-2H3,(H,26,32,33).
What are the key properties of ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 1.23, 9 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-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 34651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).