tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate

C21H32N4O4S — CID 134385443

About tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate

tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (PubChem CID 134385443) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
• PubChem CID: 134385443
• Molecular Formula: C21H32N4O4S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.21
• IUPAC Name: tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
• SMILES: CCCCn1c(=O)n([C@H]2C[C@@H]2C)c(=O)c2c(C)c(CNNC(=O)OC(C)(C)C)sc21
• InChI: InChI=1S/C21H32N4O4S/c1-7-8-9-24-18-16(17(26)25(20(24)28)14-10-12(14)2)13(3)15(30-18)11-22-23-19(27)29-21(4,5)6/h12,14,22H,7-11H2,1-6H3,(H,23,27)/t12-,14-/m0/s1
• InChIKey: BGXVGWIHCDEJQE-JSGCOSHPSA-N
• XLogP: 3.44
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.44
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 tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?

The IUPAC name of tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate (CID 134385443) is tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate.

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

The canonical SMILES for tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate is CCCCn1c(=O)n([C@H]2C[C@@H]2C)c(=O)c2c(C)c(CNNC(=O)OC(C)(C)C)sc21.

What is the InChIKey of tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate?

The InChIKey is BGXVGWIHCDEJQE-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-7-8-9-24-18-16(17(26)25(20(24)28)14-10-12(14)2)13(3)15(30-18)11-22-23-19(27)29-21(4,5)6/h12,14,22H,7-11H2,1-6H3,(H,23,27)/t12-,14-/m0/s1.

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

tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate has a molecular weight of 436.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-butyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate is sourced from PubChem (CID 134385443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).