ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H30N6O5 — CID 30871116

IUPACethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCn1c(N)c(N(CC2=C(C(=O)OCC)CNC(=O)N2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H30N6O5/c1-3-5-11-29-19(24)18(20(30)27-23(29)33)28(13-15-9-7-6-8-10-15)14-17-16(21(31)34-4-2)12-25-22(32)26-17/h6-10H,3-5,11-14,24H2,1-2H3,(H2,25,26,32)(H,27,30,33)
InChIKeyLIYVQOXZISQWTC-UHFFFAOYSA-N
MW470.53 g/mol
LogP1.06
Rot. Bonds10

About ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 30871116) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID30871116
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Nameethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCn1c(N)c(N(CC2=C(C(=O)OCC)CNC(=O)N2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H30N6O5/c1-3-5-11-29-19(24)18(20(30)27-23(29)33)28(13-15-9-7-6-8-10-15)14-17-16(21(31)34-4-2)12-25-22(32)26-17/h6-10H,3-5,11-14,24H2,1-2H3,(H2,25,26,32)(H,27,30,33)
InChIKeyLIYVQOXZISQWTC-UHFFFAOYSA-N
XLogP1.06
TPSA151.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 33411212
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310
ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55591768
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 34651789
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-(1-phenylethyl)acetamide
CID 43061837
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-benzyl-N-ethylacetamide
CID 55591424
6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871138

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 30871116) is ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCn1c(N)c(N(CC2=C(C(=O)OCC)CNC(=O)N2)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LIYVQOXZISQWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-3-5-11-29-19(24)18(20(30)27-23(29)33)28(13-15-9-7-6-8-10-15)14-17-16(21(31)34-4-2)12-25-22(32)26-17/h6-10H,3-5,11-14,24H2,1-2H3,(H2,25,26,32)(H,27,30,33).
What are the key properties of ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 1.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 30871116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).