[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C22H27N5O7 — CID 16564661

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccccc2C#N)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O7/c1-3-4-9-27-20(24)19(21(30)25-22(27)31)26(10-11-32-2)17(28)13-34-18(29)14-33-16-8-6-5-7-15(16)12-23/h5-8H,3-4,9-11,13-14,24H2,1-2H3,(H,25,30,31)
InChIKeyYPSIOTOSNCWSHB-UHFFFAOYSA-N
MW473.49 g/mol
LogP0.39
Rot. Bonds12

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 16564661) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID16564661
Molecular FormulaC22H27N5O7
Molecular Weight473.49 g/mol
Exact Mass473.19
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccccc2C#N)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N5O7/c1-3-4-9-27-20(24)19(21(30)25-22(27)31)26(10-11-32-2)17(28)13-34-18(29)14-33-16-8-6-5-7-15(16)12-23/h5-8H,3-4,9-11,13-14,24H2,1-2H3,(H,25,30,31)
InChIKeyYPSIOTOSNCWSHB-UHFFFAOYSA-N
XLogP0.39
TPSA169.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 16564661) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccccc2C#N)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is YPSIOTOSNCWSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O7/c1-3-4-9-27-20(24)19(21(30)25-22(27)31)26(10-11-32-2)17(28)13-34-18(29)14-33-16-8-6-5-7-15(16)12-23/h5-8H,3-4,9-11,13-14,24H2,1-2H3,(H,25,30,31).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 473.49 g/mol, XLogP of 0.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 16564661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).