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

C21H26N4O5 — CID 7571571

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESCC(C)CN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O5/c1-13(2)10-24(16(26)12-30-20(28)15-8-9-15)17-18(22)25(21(29)23-19(17)27)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,22H2,1-2H3,(H,23,27,29)
InChIKeyARXWKSCZEHNGDL-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.11
Rot. Bonds8

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 7571571) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID7571571
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESCC(C)CN(C(=O)COC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O5/c1-13(2)10-24(16(26)12-30-20(28)15-8-9-15)17-18(22)25(21(29)23-19(17)27)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,22H2,1-2H3,(H,23,27,29)
InChIKeyARXWKSCZEHNGDL-UHFFFAOYSA-N
XLogP1.11
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.11
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] cyclopropanecarboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate (CID 7571571) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate is CC(C)CN(C(=O)COC(=O)C1CC1)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] cyclopropanecarboxylate?
The InChIKey is ARXWKSCZEHNGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13(2)10-24(16(26)12-30-20(28)15-8-9-15)17-18(22)25(21(29)23-19(17)27)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12,22H2,1-2H3,(H,23,27,29).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.11, 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] cyclopropanecarboxylate is sourced from PubChem (CID 7571571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).