[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate

C25H28N4O5 — CID 25163906

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-3-19(18-13-9-6-10-14-18)24(32)34-16-20(30)28(4-2)21-22(26)29(25(33)27-23(21)31)15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16,26H2,1-2H3,(H,27,31,33)
InChIKeyBKKLNSNNTIMNDY-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.26
Rot. Bonds9

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate (PubChem CID 25163906) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate
PubChem CID25163906
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-3-19(18-13-9-6-10-14-18)24(32)34-16-20(30)28(4-2)21-22(26)29(25(33)27-23(21)31)15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16,26H2,1-2H3,(H,27,31,33)
InChIKeyBKKLNSNNTIMNDY-UHFFFAOYSA-N
XLogP2.26
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate (CID 25163906) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is BKKLNSNNTIMNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-19(18-13-9-6-10-14-18)24(32)34-16-20(30)28(4-2)21-22(26)29(25(33)27-23(21)31)15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16,26H2,1-2H3,(H,27,31,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 464.52 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 25163906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).