tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid

C19H26F3N5O5S — CID 122575130

About tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid

tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (PubChem CID 122575130) has the molecular formula C19H26F3N5O5S and a molecular weight of 493.51 g/mol. Its IUPAC name is tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
• PubChem CID: 122575130
• Molecular Formula: C19H26F3N5O5S
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.16
• IUPAC Name: tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
• SMILES: CCn1c(=O)c2c(C)c(CN(C(N)=O)N(C(=O)O)C(C)(C)C)sc2n(CCC(F)(F)F)c1=O
• InChI: InChI=1S/C19H26F3N5O5S/c1-6-24-13(28)12-10(2)11(9-26(15(23)29)27(17(31)32)18(3,4)5)33-14(12)25(16(24)30)8-7-19(20,21)22/h6-9H2,1-5H3,(H2,23,29)(H,31,32)
• InChIKey: YHCVIOUAJZSOTB-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 130.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	3.08
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 tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

The IUPAC name of tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (CID 122575130) is tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid.

What is the SMILES notation for tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

The canonical SMILES for tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is CCn1c(=O)c2c(C)c(CN(C(N)=O)N(C(=O)O)C(C)(C)C)sc2n(CCC(F)(F)F)c1=O.

What is the InChIKey of tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

The InChIKey is YHCVIOUAJZSOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O5S/c1-6-24-13(28)12-10(2)11(9-26(15(23)29)27(17(31)32)18(3,4)5)33-14(12)25(16(24)30)8-7-19(20,21)22/h6-9H2,1-5H3,(H2,23,29)(H,31,32).

What are the key properties of tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid has a molecular weight of 493.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is sourced from PubChem (CID 122575130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).