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

C30H36FN5O6S — CID 140790586

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 140790586) has the molecular formula C30H36FN5O6S and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 140790586
• Molecular Formula: C30H36FN5O6S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.24
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC2CCOCC2)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C30H36FN5O6S/c1-6-7-24(37)30(3,4)35-26(38)25-18(2)27(36-32-12-13-33-36)43-28(25)34(29(35)39)17-23(42-20-10-14-41-15-11-20)21-16-19(31)8-9-22(21)40-5/h8-9,12-13,16,20,23H,6-7,10-11,14-15,17H2,1-5H3/t23-/m0/s1
• InChIKey: LDROOQSBLTVWFY-QHCPKHFHSA-N
• XLogP: 4.30
• TPSA: 119.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 140790586) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC2CCOCC2)c2cc(F)ccc2OC)c1=O.

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

The InChIKey is LDROOQSBLTVWFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36FN5O6S/c1-6-7-24(37)30(3,4)35-26(38)25-18(2)27(36-32-12-13-33-36)43-28(25)34(29(35)39)17-23(42-20-10-14-41-15-11-20)21-16-19(31)8-9-22(21)40-5/h8-9,12-13,16,20,23H,6-7,10-11,14-15,17H2,1-5H3/t23-/m0/s1.

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 613.71 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(2-methyl-3-oxohexan-2-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 140790586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).