[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate

C28H28N4O7 — CID 25102661

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
SMILESCOCCN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H28N4O7/c1-37-14-13-31(25-26(29)32(28(36)30-27(25)35)16-19-7-3-2-4-8-19)23(33)17-39-24(34)18-38-22-12-11-20-9-5-6-10-21(20)15-22/h2-12,15H,13-14,16-18,29H2,1H3,(H,30,35,36)
InChIKeyIZFMTDOQHUFPJG-UHFFFAOYSA-N
MW532.55 g/mol
LogP1.92
Rot. Bonds11

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate (PubChem CID 25102661) has the molecular formula C28H28N4O7 and a molecular weight of 532.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
PubChem CID25102661
Molecular FormulaC28H28N4O7
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
SMILESCOCCN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H28N4O7/c1-37-14-13-31(25-26(29)32(28(36)30-27(25)35)16-19-7-3-2-4-8-19)23(33)17-39-24(34)18-38-22-12-11-20-9-5-6-10-21(20)15-22/h2-12,15H,13-14,16-18,29H2,1H3,(H,30,35,36)
InChIKeyIZFMTDOQHUFPJG-UHFFFAOYSA-N
XLogP1.92
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate (CID 25102661) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate is COCCN(C(=O)COC(=O)COc1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The InChIKey is IZFMTDOQHUFPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7/c1-37-14-13-31(25-26(29)32(28(36)30-27(25)35)16-19-7-3-2-4-8-19)23(33)17-39-24(34)18-38-22-12-11-20-9-5-6-10-21(20)15-22/h2-12,15H,13-14,16-18,29H2,1H3,(H,30,35,36).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate has a molecular weight of 532.55 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 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)-(2-methoxyethyl)amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate is sourced from PubChem (CID 25102661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).