6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C20H29F3N4O3S — CID 159447449

About 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 159447449) has the molecular formula C20H29F3N4O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159447449
• Molecular Formula: C20H29F3N4O3S
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.19
• IUPAC Name: 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COC1CC(n2c(=O)c3c(C)c(CNNC(C)(C)C)sc3n(CCC(F)(F)F)c2=O)C1
• InChI: InChI=1S/C20H29F3N4O3S/c1-11-14(10-24-25-19(2,3)4)31-17-15(11)16(28)27(12-8-13(9-12)30-5)18(29)26(17)7-6-20(21,22)23/h12-13,24-25H,6-10H2,1-5H3
• InChIKey: LSYAHNKTOUTDBA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 77.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 159447449) is 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is COC1CC(n2c(=O)c3c(C)c(CNNC(C)(C)C)sc3n(CCC(F)(F)F)c2=O)C1.

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

The InChIKey is LSYAHNKTOUTDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3S/c1-11-14(10-24-25-19(2,3)4)31-17-15(11)16(28)27(12-8-13(9-12)30-5)18(29)26(17)7-6-20(21,22)23/h12-13,24-25H,6-10H2,1-5H3.

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

6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 462.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-tert-butylhydrazinyl)methyl]-3-(3-methoxycyclobutyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159447449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).