methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate

C20H22F5N5O4S — CID 134366537

About methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate

methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate (PubChem CID 134366537) has the molecular formula C20H22F5N5O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate
• PubChem CID: 134366537
• Molecular Formula: C20H22F5N5O4S
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.13
• IUPAC Name: methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate
• SMILES: COC(=O)NC1=NCCN1Cc1sc2c(c1C)c(=O)n(C1CC(F)(F)C1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C20H22F5N5O4S/c1-10-12(9-28-6-4-26-16(28)27-17(32)34-2)35-15-13(10)14(31)30(11-7-19(21,22)8-11)18(33)29(15)5-3-20(23,24)25/h11H,3-9H2,1-2H3,(H,26,27,32)
• InChIKey: FHCNJWFOIRZTJS-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate (CID 134366537) is methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate is COC(=O)NC1=NCCN1Cc1sc2c(c1C)c(=O)n(C1CC(F)(F)C1)c(=O)n2CCC(F)(F)F.

What is the InChIKey of methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate?

The InChIKey is FHCNJWFOIRZTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N5O4S/c1-10-12(9-28-6-4-26-16(28)27-17(32)34-2)35-15-13(10)14(31)30(11-7-19(21,22)8-11)18(33)29(15)5-3-20(23,24)25/h11H,3-9H2,1-2H3,(H,26,27,32).

What are the key properties of methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate?

methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate has a molecular weight of 523.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[3-(3,3-difluorocyclobutyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate is sourced from PubChem (CID 134366537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).