N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide

C21H27N5O6 — CID 16556393

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)COc1ccc(C#N)cc1OC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O6/c1-13(2)11-26-19(23)18(20(28)24-21(26)29)25(7-8-30-3)17(27)12-32-15-6-5-14(10-22)9-16(15)31-4/h5-6,9,13H,7-8,11-12,23H2,1-4H3,(H,24,28,29)
InChIKeyAZMRBAKWZOORNW-UHFFFAOYSA-N
MW445.48 g/mol
LogP0.71
Rot. Bonds10

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide (PubChem CID 16556393) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
PubChem CID16556393
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)COc1ccc(C#N)cc1OC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O6/c1-13(2)11-26-19(23)18(20(28)24-21(26)29)25(7-8-30-3)17(27)12-32-15-6-5-14(10-22)9-16(15)31-4/h5-6,9,13H,7-8,11-12,23H2,1-4H3,(H,24,28,29)
InChIKeyAZMRBAKWZOORNW-UHFFFAOYSA-N
XLogP0.71
TPSA152.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide (CID 16556393) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide is COCCN(C(=O)COc1ccc(C#N)cc1OC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide?
The InChIKey is AZMRBAKWZOORNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-13(2)11-26-19(23)18(20(28)24-21(26)29)25(7-8-30-3)17(27)12-32-15-6-5-14(10-22)9-16(15)31-4/h5-6,9,13H,7-8,11-12,23H2,1-4H3,(H,24,28,29).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide has a molecular weight of 445.48 g/mol, XLogP of 0.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 16556393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).