5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C17H23F3N4O2S — CID 134312639

About 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134312639) has the molecular formula C17H23F3N4O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 134312639
• Molecular Formula: C17H23F3N4O2S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.15
• IUPAC Name: 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CNNCc1sc2c(c1C)c(=O)n(CC1(C)CC1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2S/c1-10-11(8-22-21-3)27-14-12(10)13(25)24(9-16(2)4-5-16)15(26)23(14)7-6-17(18,19)20/h21-22H,4-9H2,1-3H3
• InChIKey: MLUKYJILDNPRSD-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 68.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 134312639) is 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is CNNCc1sc2c(c1C)c(=O)n(CC1(C)CC1)c(=O)n2CCC(F)(F)F.

What is the InChIKey of 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is MLUKYJILDNPRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2S/c1-10-11(8-22-21-3)27-14-12(10)13(25)24(9-16(2)4-5-16)15(26)23(14)7-6-17(18,19)20/h21-22H,4-9H2,1-3H3.

What are the key properties of 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 404.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[(1-methylcyclopropyl)methyl]-6-[(2-methylhydrazinyl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134312639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).