[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C26H30N4O7 — CID 24981984

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOCCN(C(=O)COC(=O)CCc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N4O7/c1-35-15-14-29(21(31)17-37-22(32)13-12-19-10-6-7-11-20(19)36-2)23-24(27)30(26(34)28-25(23)33)16-18-8-4-3-5-9-18/h3-11H,12-17,27H2,1-2H3,(H,28,33,34)
InChIKeyVITNSUXBRCUNAS-UHFFFAOYSA-N
MW510.55 g/mol
LogP1.33
Rot. Bonds12

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 24981984) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID24981984
Molecular FormulaC26H30N4O7
Molecular Weight510.55 g/mol
Exact Mass510.21
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOCCN(C(=O)COC(=O)CCc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N4O7/c1-35-15-14-29(21(31)17-37-22(32)13-12-19-10-6-7-11-20(19)36-2)23-24(27)30(26(34)28-25(23)33)16-18-8-4-3-5-9-18/h3-11H,12-17,27H2,1-2H3,(H,28,33,34)
InChIKeyVITNSUXBRCUNAS-UHFFFAOYSA-N
XLogP1.33
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 51.33
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] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 24981984) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COCCN(C(=O)COC(=O)CCc1ccccc1OC)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] 3-(2-methoxyphenyl)propanoate?
The InChIKey is VITNSUXBRCUNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-35-15-14-29(21(31)17-37-22(32)13-12-19-10-6-7-11-20(19)36-2)23-24(27)30(26(34)28-25(23)33)16-18-8-4-3-5-9-18/h3-11H,12-17,27H2,1-2H3,(H,28,33,34).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 510.55 g/mol, XLogP of 1.33, 12 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] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 24981984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).