[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate

C21H20N4O7 — CID 18193701

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCN(C(=O)COC(=O)c1ccc(O)cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O7/c1-24(16(28)11-32-20(30)14-8-7-13(26)9-15(14)27)17-18(22)25(21(31)23-19(17)29)10-12-5-3-2-4-6-12/h2-9,26-27H,10-11,22H2,1H3,(H,23,29,31)
InChIKeyDPYOEMZGSWYPMV-UHFFFAOYSA-N
MW440.41 g/mol
LogP0.40
Rot. Bonds6

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 18193701) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID18193701
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCN(C(=O)COC(=O)c1ccc(O)cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O7/c1-24(16(28)11-32-20(30)14-8-7-13(26)9-15(14)27)17-18(22)25(21(31)23-19(17)29)10-12-5-3-2-4-6-12/h2-9,26-27H,10-11,22H2,1H3,(H,23,29,31)
InChIKeyDPYOEMZGSWYPMV-UHFFFAOYSA-N
XLogP0.40
TPSA167.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 24687985
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16961352
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 27867425
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 24982695
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[methyl(2-methylprop-2-enyl)amino]acetamide
CID 8635399
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 30017344
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 55571831
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848053

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 18193701) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is CN(C(=O)COC(=O)c1ccc(O)cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is DPYOEMZGSWYPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-24(16(28)11-32-20(30)14-8-7-13(26)9-15(14)27)17-18(22)25(21(31)23-19(17)29)10-12-5-3-2-4-6-12/h2-9,26-27H,10-11,22H2,1H3,(H,23,29,31).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 440.41 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 18193701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).