tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate

C22H33N5O6S — CID 134385356

About tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate

tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (PubChem CID 134385356) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• PubChem CID: 134385356
• Molecular Formula: C22H33N5O6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.22
• IUPAC Name: tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
• SMILES: COCCn1c(=O)n(C2(C)CCC2)c(=O)c2c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc21
• InChI: InChI=1S/C22H33N5O6S/c1-13-14(12-26(18(23)29)24-19(30)33-21(2,3)4)34-17-15(13)16(28)27(22(5)8-7-9-22)20(31)25(17)10-11-32-6/h7-12H2,1-6H3,(H2,23,29)(H,24,30)
• InChIKey: VCZQZXTYSXOHLX-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate (CID 134385356) is tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is COCCn1c(=O)n(C2(C)CCC2)c(=O)c2c(C)c(CN(NC(=O)OC(C)(C)C)C(N)=O)sc21.

What is the InChIKey of tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

The InChIKey is VCZQZXTYSXOHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-13-14(12-26(18(23)29)24-19(30)33-21(2,3)4)34-17-15(13)16(28)27(22(5)8-7-9-22)20(31)25(17)10-11-32-6/h7-12H2,1-6H3,(H2,23,29)(H,24,30).

What are the key properties of tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate?

tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate has a molecular weight of 495.60 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate is sourced from PubChem (CID 134385356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).