[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate

C25H30N4O5 — CID 25102416

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30N4O5/c1-28(20-21(26)29(24(33)27-22(20)31)13-15-5-3-2-4-6-15)19(30)14-34-23(32)25-10-16-7-17(11-25)9-18(8-16)12-25/h2-6,16-18H,7-14,26H2,1H3,(H,27,31,33)
InChIKeyLCTVHVNAGWUOIU-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.89
Rot. Bonds6

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 25102416) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID25102416
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30N4O5/c1-28(20-21(26)29(24(33)27-22(20)31)13-15-5-3-2-4-6-15)19(30)14-34-23(32)25-10-16-7-17(11-25)9-18(8-16)12-25/h2-6,16-18H,7-14,26H2,1H3,(H,27,31,33)
InChIKeyLCTVHVNAGWUOIU-UHFFFAOYSA-N
XLogP1.89
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.89
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)-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate (CID 25102416) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate is CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is LCTVHVNAGWUOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-28(20-21(26)29(24(33)27-22(20)31)13-15-5-3-2-4-6-15)19(30)14-34-23(32)25-10-16-7-17(11-25)9-18(8-16)12-25/h2-6,16-18H,7-14,26H2,1H3,(H,27,31,33).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 1.89, 6 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)-methylamino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 25102416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).