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

C26H24N4O6 — CID 24980648

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H24N4O6/c1-29(22-23(27)30(26(34)28-24(22)32)14-16-8-4-3-5-9-16)21(31)15-36-25(33)19-12-17-10-6-7-11-18(17)13-20(19)35-2/h3-13H,14-15,27H2,1-2H3,(H,28,32,34)
InChIKeyMDMIIJAMLOZKAC-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.15
Rot. Bonds7

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 24980648) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID24980648
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H24N4O6/c1-29(22-23(27)30(26(34)28-24(22)32)14-16-8-4-3-5-9-16)21(31)15-36-25(33)19-12-17-10-6-7-11-18(17)13-20(19)35-2/h3-13H,14-15,27H2,1-2H3,(H,28,32,34)
InChIKeyMDMIIJAMLOZKAC-UHFFFAOYSA-N
XLogP2.15
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 24980648) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)N(C)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-methoxynaphthalene-2-carboxylate?
The InChIKey is MDMIIJAMLOZKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-29(22-23(27)30(26(34)28-24(22)32)14-16-8-4-3-5-9-16)21(31)15-36-25(33)19-12-17-10-6-7-11-18(17)13-20(19)35-2/h3-13H,14-15,27H2,1-2H3,(H,28,32,34).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 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-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 24980648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).