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

C25H28N4O6 — CID 24980207

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1
InChIInChI=1S/C25H28N4O6/c1-16(2)13-28(20(30)15-34-21(31)12-11-19-10-9-17(3)35-19)22-23(26)29(25(33)27-24(22)32)14-18-7-5-4-6-8-18/h4-12,16H,13-15,26H2,1-3H3,(H,27,32,33)/b12-11+
InChIKeyJWAXZDZBYOCSIE-VAWYXSNFSA-N
MW480.52 g/mol
LogP2.31
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 24980207) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID24980207
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1
InChIInChI=1S/C25H28N4O6/c1-16(2)13-28(20(30)15-34-21(31)12-11-19-10-9-17(3)35-19)22-23(26)29(25(33)27-24(22)32)14-18-7-5-4-6-8-18/h4-12,16H,13-15,26H2,1-3H3,(H,27,32,33)/b12-11+
InChIKeyJWAXZDZBYOCSIE-VAWYXSNFSA-N
XLogP2.31
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 24980207) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is JWAXZDZBYOCSIE-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-16(2)13-28(20(30)15-34-21(31)12-11-19-10-9-17(3)35-19)22-23(26)29(25(33)27-24(22)32)14-18-7-5-4-6-8-18/h4-12,16H,13-15,26H2,1-3H3,(H,27,32,33)/b12-11+.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 480.52 g/mol, XLogP of 2.31, 9 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)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 24980207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).