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

C21H30N4O5S — CID 4853645

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2sccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O5S/c1-5-6-9-25-18(22)16(19(27)23-21(25)29)24(10-7-13(2)3)15(26)12-30-20(28)17-14(4)8-11-31-17/h8,11,13H,5-7,9-10,12,22H2,1-4H3,(H,23,27,29)
InChIKeyFSSOBWYLBKQYNW-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.52
Rot. Bonds10

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 4853645) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID4853645
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2sccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O5S/c1-5-6-9-25-18(22)16(19(27)23-21(25)29)24(10-7-13(2)3)15(26)12-30-20(28)17-14(4)8-11-31-17/h8,11,13H,5-7,9-10,12,22H2,1-4H3,(H,23,27,29)
InChIKeyFSSOBWYLBKQYNW-UHFFFAOYSA-N
XLogP2.52
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.52
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-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 4853645) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2sccc2C)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] 3-methylthiophene-2-carboxylate?
The InChIKey is FSSOBWYLBKQYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-5-6-9-25-18(22)16(19(27)23-21(25)29)24(10-7-13(2)3)15(26)12-30-20(28)17-14(4)8-11-31-17/h8,11,13H,5-7,9-10,12,22H2,1-4H3,(H,23,27,29).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4853645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).