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

C22H32N4O6S — CID 24687643

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CCC)c(C)s2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N4O6S/c1-5-7-9-26-19(23)18(20(28)24-22(26)30)25(10-11-31-4)17(27)13-32-21(29)16-12-15(8-6-2)14(3)33-16/h12H,5-11,13,23H2,1-4H3,(H,24,28,30)
InChIKeyCQYDBQIHLWBQHT-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.08
Rot. Bonds12

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 24687643) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID24687643
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CCC)c(C)s2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N4O6S/c1-5-7-9-26-19(23)18(20(28)24-22(26)30)25(10-11-31-4)17(27)13-32-21(29)16-12-15(8-6-2)14(3)33-16/h12H,5-11,13,23H2,1-4H3,(H,24,28,30)
InChIKeyCQYDBQIHLWBQHT-UHFFFAOYSA-N
XLogP2.08
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 29929657
[2-[[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxidanylidene-ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 24979394
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 24979946
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 24980336
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 24981316
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2650997
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] benzoate
CID 2651037
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2650994
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4853645
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 24687736
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 24980196
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 24981864

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate (CID 24687643) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CCC)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] 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is CQYDBQIHLWBQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-5-7-9-26-19(23)18(20(28)24-22(26)30)25(10-11-31-4)17(27)13-32-21(29)16-12-15(8-6-2)14(3)33-16/h12H,5-11,13,23H2,1-4H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 2.08, 12 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] 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 24687643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).