3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

C16H21N5O4S — CID 137026480

IUPAC3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C)c(Cn3nc[nH]c3=O)sc2n(CCCOC)c1=O
InChIInChI=1S/C16H21N5O4S/c1-4-19-13(22)12-10(2)11(8-21-15(23)17-9-18-21)26-14(12)20(16(19)24)6-5-7-25-3/h9H,4-8H2,1-3H3,(H,17,18,23)
InChIKeyXZPQXBIYBPIYPM-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.52
Rot. Bonds7

About 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 137026480) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID137026480
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(C)c(Cn3nc[nH]c3=O)sc2n(CCCOC)c1=O
InChIInChI=1S/C16H21N5O4S/c1-4-19-13(22)12-10(2)11(8-21-15(23)17-9-18-21)26-14(12)20(16(19)24)6-5-7-25-3/h9H,4-8H2,1-3H3,(H,17,18,23)
InChIKeyXZPQXBIYBPIYPM-UHFFFAOYSA-N
XLogP0.52
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-(3-fluoropropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137297194
1-(2-methoxyethyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 137026524
3-ethyl-1-(2-methoxyethyl)-5-methyl-6-[(4-methyl-2-oxo-1H-imidazol-3-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122574705
3-ethyl-1-(2-methoxyethyl)-5-methyl-6-[(4-methyl-2-sulfanylideneimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575125
3-ethyl-6-[[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574656
5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137026473
1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-3-(1-methylcyclopropyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137277982
3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137277972
3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137288944
3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 137288991
6-[(2-aminoethylamino)methyl]-3-ethyl-1-(2-ethylsulfanylethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134305481
6-[(2-aminoethylamino)methyl]-3-(1-ethylcyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134367570

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 137026480) is 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is CCn1c(=O)c2c(C)c(Cn3nc[nH]c3=O)sc2n(CCCOC)c1=O.
What is the InChIKey of 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XZPQXBIYBPIYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-4-19-13(22)12-10(2)11(8-21-15(23)17-9-18-21)26-14(12)20(16(19)24)6-5-7-25-3/h9H,4-8H2,1-3H3,(H,17,18,23).
What are the key properties of 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 379.44 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methoxypropyl)-5-methyl-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 137026480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).