5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C18H21F6N5O2S — CID 137276730

About 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 137276730) has the molecular formula C18H21F6N5O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 137276730
• Molecular Formula: C18H21F6N5O2S
• Molecular Weight: 485.45 g/mol
• Exact Mass: 485.13
• IUPAC Name: 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: C/N=C1\NCCN1Cc1sc2c(c1C)c(=O)n(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C18H21F6N5O2S/c1-9-11(8-27-7-5-26-15(27)25-3)32-14-12(9)13(30)29(10(2)18(22,23)24)16(31)28(14)6-4-17(19,20)21/h10H,4-8H2,1-3H3,(H,25,26)
• InChIKey: LHMPKMRZQLKJLI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 137276730) is 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is C/N=C1\NCCN1Cc1sc2c(c1C)c(=O)n(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F.

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

The InChIKey is LHMPKMRZQLKJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N5O2S/c1-9-11(8-27-7-5-26-15(27)25-3)32-14-12(9)13(30)29(10(2)18(22,23)24)16(31)28(14)6-4-17(19,20)21/h10H,4-8H2,1-3H3,(H,25,26).

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

5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 485.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 137276730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).