1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C28H31FN6O6S — CID 129139927

About 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129139927) has the molecular formula C28H31FN6O6S and a molecular weight of 598.66 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129139927
• Molecular Formula: C28H31FN6O6S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.20
• IUPAC Name: 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1C(Cn1c(=O)n(C2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C28H31FN6O6S/c1-16-23-25(37)34(20-6-11-32(2)24(20)36)28(38)33(27(23)42-26(16)35-30-9-10-31-35)15-22(41-18-7-12-40-13-8-18)19-14-17(29)4-5-21(19)39-3/h4-5,9-10,14,18,20,22H,6-8,11-13,15H2,1-3H3
• InChIKey: MCNPKRVXXRESND-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 122.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129139927) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n(C2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1.

What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is MCNPKRVXXRESND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O6S/c1-16-23-25(37)34(20-6-11-32(2)24(20)36)28(38)33(27(23)42-26(16)35-30-9-10-31-35)15-22(41-18-7-12-40-13-8-18)19-14-17(29)4-5-21(19)39-3/h4-5,9-10,14,18,20,22H,6-8,11-13,15H2,1-3H3.

What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 598.66 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129139927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).