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

C22H30N4O5 — CID 2080110

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O5/c1-4-5-12-26-19(23)18(20(28)24-22(26)30)25(13-11-15(2)3)17(27)14-31-21(29)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,23H2,1-3H3,(H,24,28,30)
InChIKeyQGEDLXBJKXAMHE-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.15
Rot. Bonds10

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate (PubChem CID 2080110) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate
PubChem CID2080110
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O5/c1-4-5-12-26-19(23)18(20(28)24-22(26)30)25(13-11-15(2)3)17(27)14-31-21(29)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,23H2,1-3H3,(H,24,28,30)
InChIKeyQGEDLXBJKXAMHE-UHFFFAOYSA-N
XLogP2.15
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.15
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-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate (CID 2080110) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate?
The InChIKey is QGEDLXBJKXAMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-4-5-12-26-19(23)18(20(28)24-22(26)30)25(13-11-15(2)3)17(27)14-31-21(29)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,23H2,1-3H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate has a molecular weight of 430.51 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] benzoate is sourced from PubChem (CID 2080110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).