[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C25H26N4O7 — CID 24686780

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C25H26N4O7/c1-28(22-23(26)29(25(33)27-24(22)32)14-17-7-5-4-6-8-17)20(30)15-36-21(31)12-10-16-9-11-18(34-2)19(13-16)35-3/h4-13H,14-15,26H2,1-3H3,(H,27,32,33)/b12-10+
InChIKeySAULYKMUDHSKEL-ZRDIBKRKSA-N
MW494.50 g/mol
LogP1.40
Rot. Bonds9

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 24686780) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID24686780
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C25H26N4O7/c1-28(22-23(26)29(25(33)27-24(22)32)14-17-7-5-4-6-8-17)20(30)15-36-21(31)12-10-16-9-11-18(34-2)19(13-16)35-3/h4-13H,14-15,26H2,1-3H3,(H,27,32,33)/b12-10+
InChIKeySAULYKMUDHSKEL-ZRDIBKRKSA-N
XLogP1.40
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 24686780) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SAULYKMUDHSKEL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H26N4O7/c1-28(22-23(26)29(25(33)27-24(22)32)14-17-7-5-4-6-8-17)20(30)15-36-21(31)12-10-16-9-11-18(34-2)19(13-16)35-3/h4-13H,14-15,26H2,1-3H3,(H,27,32,33)/b12-10+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 494.50 g/mol, XLogP of 1.40, 9 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)-methylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24686780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).