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

C16H21N5O4S — CID 137026524

IUPAC1-(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
SMILESCOCCn1c(=O)n(C(C)C)c(=O)c2c(C)c(Cn3nc[nH]c3=O)sc21
InChIInChI=1S/C16H21N5O4S/c1-9(2)21-13(22)12-10(3)11(7-20-15(23)17-8-18-20)26-14(12)19(16(21)24)5-6-25-4/h8-9H,5-7H2,1-4H3,(H,17,18,23)
InChIKeyADVFBIFTECCOEE-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.69
Rot. Bonds6

About 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

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 (PubChem CID 137026524) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID137026524
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name1-(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
SMILESCOCCn1c(=O)n(C(C)C)c(=O)c2c(C)c(Cn3nc[nH]c3=O)sc21
InChIInChI=1S/C16H21N5O4S/c1-9(2)21-13(22)12-10(3)11(7-20-15(23)17-8-18-20)26-14(12)19(16(21)24)5-6-25-4/h8-9H,5-7H2,1-4H3,(H,17,18,23)
InChIKeyADVFBIFTECCOEE-UHFFFAOYSA-N
XLogP0.69
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimidazolidin-1-yl)methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134318488
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
6-(hydroxymethyl)-1-(2-methoxyethyl)-3,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574685
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
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-[(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-(aminomethyl)-1-(2-fluoroethyl)-5-methyl-3-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 134305614
6-(hydroxymethyl)-1-(2-methoxyethyl)-3-(2-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574676
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(=O)n(C(C)C)c(=O)c2c(C)c(Cn3nc[nH]c3=O)sc21.
What is the InChIKey of 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?
The InChIKey is ADVFBIFTECCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-9(2)21-13(22)12-10(3)11(7-20-15(23)17-8-18-20)26-14(12)19(16(21)24)5-6-25-4/h8-9H,5-7H2,1-4H3,(H,17,18,23).
What are the key properties of 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?
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 has a molecular weight of 379.44 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137026524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).