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

C23H25N5O5 — CID 24687195

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N5O5/c1-15(2)12-27(18(29)14-33-22(31)17-10-6-7-11-25-17)19-20(24)28(23(32)26-21(19)30)13-16-8-4-3-5-9-16/h3-11,15H,12-14,24H2,1-2H3,(H,26,30,32)
InChIKeyKXZLGWKYILLELV-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.41
Rot. Bonds8

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 24687195) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID24687195
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N5O5/c1-15(2)12-27(18(29)14-33-22(31)17-10-6-7-11-25-17)19-20(24)28(23(32)26-21(19)30)13-16-8-4-3-5-9-16/h3-11,15H,12-14,24H2,1-2H3,(H,26,30,32)
InChIKeyKXZLGWKYILLELV-UHFFFAOYSA-N
XLogP1.41
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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] pyridine-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate (CID 24687195) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1ccccn1)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] pyridine-2-carboxylate?
The InChIKey is KXZLGWKYILLELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-15(2)12-27(18(29)14-33-22(31)17-10-6-7-11-25-17)19-20(24)28(23(32)26-21(19)30)13-16-8-4-3-5-9-16/h3-11,15H,12-14,24H2,1-2H3,(H,26,30,32).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 1.41, 8 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] pyridine-2-carboxylate is sourced from PubChem (CID 24687195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).