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

C21H30N4O6S — CID 24978843

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O6S/c1-5-7-8-25-18(22)17(19(27)23-21(25)29)24(9-10-30-4)16(26)12-31-20(28)15-11-14(6-2)13(3)32-15/h11H,5-10,12,22H2,1-4H3,(H,23,27,29)
InChIKeyDEXSZVFZFYJZCO-UHFFFAOYSA-N
MW466.56 g/mol
LogP1.69
Rot. Bonds11

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 24978843) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID24978843
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O6S/c1-5-7-8-25-18(22)17(19(27)23-21(25)29)24(9-10-30-4)16(26)12-31-20(28)15-11-14(6-2)13(3)32-15/h11H,5-10,12,22H2,1-4H3,(H,23,27,29)
InChIKeyDEXSZVFZFYJZCO-UHFFFAOYSA-N
XLogP1.69
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.69
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] 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate (CID 24978843) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CC)c(C)s2)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] 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is DEXSZVFZFYJZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-5-7-8-25-18(22)17(19(27)23-21(25)29)24(9-10-30-4)16(26)12-31-20(28)15-11-14(6-2)13(3)32-15/h11H,5-10,12,22H2,1-4H3,(H,23,27,29).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 1.69, 11 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] 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 24978843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).