[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate

C22H30N4O7 — CID 24979150

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O7/c1-3-4-11-26-20(23)19(21(29)24-22(26)30)25(12-14-31-2)17(27)15-33-18(28)10-13-32-16-8-6-5-7-9-16/h5-9H,3-4,10-15,23H2,1-2H3,(H,24,29,30)
InChIKeyANRQPECKUPJNGO-UHFFFAOYSA-N
MW462.50 g/mol
LogP0.91
Rot. Bonds13

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 24979150) has the molecular formula C22H30N4O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate
PubChem CID24979150
Molecular FormulaC22H30N4O7
Molecular Weight462.50 g/mol
Exact Mass462.21
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O7/c1-3-4-11-26-20(23)19(21(29)24-22(26)30)25(12-14-31-2)17(27)15-33-18(28)10-13-32-16-8-6-5-7-9-16/h5-9H,3-4,10-15,23H2,1-2H3,(H,24,29,30)
InChIKeyANRQPECKUPJNGO-UHFFFAOYSA-N
XLogP0.91
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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] 3-phenoxypropanoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate (CID 24979150) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)CCOc2ccccc2)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] 3-phenoxypropanoate?
The InChIKey is ANRQPECKUPJNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O7/c1-3-4-11-26-20(23)19(21(29)24-22(26)30)25(12-14-31-2)17(27)15-33-18(28)10-13-32-16-8-6-5-7-9-16/h5-9H,3-4,10-15,23H2,1-2H3,(H,24,29,30).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 462.50 g/mol, XLogP of 0.91, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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] 3-phenoxypropanoate is sourced from PubChem (CID 24979150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).