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

C29H31FN4O7S — CID 129080302

About 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(1,3-oxazol-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-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080302) has the molecular formula C29H31FN4O7S and a molecular weight of 598.65 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-(1,3-oxazol-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-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129080302
• Molecular Formula: C29H31FN4O7S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.19
• IUPAC Name: 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(1,3-oxazol-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(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C29H31FN4O7S/c1-16-23-27(36)34(20-6-10-32(2)26(20)35)29(37)33(28(23)42-24(16)25-31-9-13-40-25)15-22(41-18-7-11-39-12-8-18)19-14-17(30)4-5-21(19)38-3/h4-5,9,13-14,18,20,22H,6-8,10-12,15H2,1-3H3
• InChIKey: ISVYQXVTBDOTBD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 118.03 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(1,3-oxazol-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-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080302) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-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(-c3ncco3)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-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ISVYQXVTBDOTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O7S/c1-16-23-27(36)34(20-6-10-32(2)26(20)35)29(37)33(28(23)42-24(16)25-31-9-13-40-25)15-22(41-18-7-11-39-12-8-18)19-14-17(30)4-5-21(19)38-3/h4-5,9,13-14,18,20,22H,6-8,10-12,15H2,1-3H3.

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-(1,3-oxazol-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-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 598.65 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).