[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C25H22N4O6 — CID 24687985

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H22N4O6/c1-28(21-22(26)29(25(34)27-23(21)32)13-15-7-3-2-4-8-15)20(31)14-35-24(33)18-11-16-9-5-6-10-17(16)12-19(18)30/h2-12,30H,13-14,26H2,1H3,(H,27,32,34)
InChIKeyURNVVWLSYGYQIO-UHFFFAOYSA-N
MW474.47 g/mol
LogP1.85
Rot. Bonds6

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 24687985) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID24687985
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H22N4O6/c1-28(21-22(26)29(25(34)27-23(21)32)13-15-7-3-2-4-8-15)20(31)14-35-24(33)18-11-16-9-5-6-10-17(16)12-19(18)30/h2-12,30H,13-14,26H2,1H3,(H,27,32,34)
InChIKeyURNVVWLSYGYQIO-UHFFFAOYSA-N
XLogP1.85
TPSA147.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18193701
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
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)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16961352
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 24982695
(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)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 27867425
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-[3-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55630643
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)-3-methoxy-N-methylbenzamide
CID 8801016
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 24687985) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is CN(C(=O)COC(=O)c1cc2ccccc2cc1O)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] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is URNVVWLSYGYQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-28(21-22(26)29(25(34)27-23(21)32)13-15-7-3-2-4-8-15)20(31)14-35-24(33)18-11-16-9-5-6-10-17(16)12-19(18)30/h2-12,30H,13-14,26H2,1H3,(H,27,32,34).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 474.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 24687985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).