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

C22H22N4O7 — CID 25162864

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(O)cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N4O7/c1-2-25(17(29)12-33-21(31)15-9-8-14(27)10-16(15)28)18-19(23)26(22(32)24-20(18)30)11-13-6-4-3-5-7-13/h3-10,27-28H,2,11-12,23H2,1H3,(H,24,30,32)
InChIKeyYUYSNRYERZDHGP-UHFFFAOYSA-N
MW454.44 g/mol
LogP0.79
Rot. Bonds7

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 25162864) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID25162864
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(O)cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N4O7/c1-2-25(17(29)12-33-21(31)15-9-8-14(27)10-16(15)28)18-19(23)26(22(32)24-20(18)30)11-13-6-4-3-5-7-13/h3-10,27-28H,2,11-12,23H2,1H3,(H,24,30,32)
InChIKeyYUYSNRYERZDHGP-UHFFFAOYSA-N
XLogP0.79
TPSA167.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,4-dihydroxybenzoate
CID 7990673
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 16266433
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 24687783
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24979025
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 24981984
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 25161777
[2-(Benzylcarbamoylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2624741
[2-(Benzylcarbamoylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2647203
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 24981135
(2-Benzamido-2-oxoethyl) 2,4-dihydroxybenzoate
CID 25163357
[2-(Dibenzylamino)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 4882715
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870757

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 25162864) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is CCN(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)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is YUYSNRYERZDHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-2-25(17(29)12-33-21(31)15-9-8-14(27)10-16(15)28)18-19(23)26(22(32)24-20(18)30)11-13-6-4-3-5-7-13/h3-10,27-28H,2,11-12,23H2,1H3,(H,24,30,32).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 454.44 g/mol, XLogP of 0.79, 7 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)-ethylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 25162864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).