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

C28H36N4O5 — CID 24980262

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H36N4O5/c1-17(2)14-31(23-24(29)32(27(36)30-25(23)34)15-18-6-4-3-5-7-18)22(33)16-37-26(35)28-11-19-8-20(12-28)10-21(9-19)13-28/h3-7,17,19-21H,8-16,29H2,1-2H3,(H,30,34,36)
InChIKeyMLTXWCMUXSRIFI-UHFFFAOYSA-N
MW508.62 g/mol
LogP2.92
Rot. Bonds8

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 24980262) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID24980262
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H36N4O5/c1-17(2)14-31(23-24(29)32(27(36)30-25(23)34)15-18-6-4-3-5-7-18)22(33)16-37-26(35)28-11-19-8-20(12-28)10-21(9-19)13-28/h3-7,17,19-21H,8-16,29H2,1-2H3,(H,30,34,36)
InChIKeyMLTXWCMUXSRIFI-UHFFFAOYSA-N
XLogP2.92
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.92
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)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate (CID 24980262) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate is CC(C)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)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is MLTXWCMUXSRIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-17(2)14-31(23-24(29)32(27(36)30-25(23)34)15-18-6-4-3-5-7-18)22(33)16-37-26(35)28-11-19-8-20(12-28)10-21(9-19)13-28/h3-7,17,19-21H,8-16,29H2,1-2H3,(H,30,34,36).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 2.92, 8 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)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 24980262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).