tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

C22H28F2N4O4S — CID 134367397

About tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (PubChem CID 134367397) has the molecular formula C22H28F2N4O4S and a molecular weight of 482.55 g/mol. Its IUPAC name is tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
• PubChem CID: 134367397
• Molecular Formula: C22H28F2N4O4S
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.18
• IUPAC Name: tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
• SMILES: Cc1c(C=NNC(=O)OC(C)(C)C)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCC(F)(F)C1
• InChI: InChI=1S/C22H28F2N4O4S/c1-12-15(10-25-26-19(30)32-21(2,3)4)33-18-16(12)17(29)28(14-5-6-14)20(31)27(18)11-13-7-8-22(23,24)9-13/h10,13-14H,5-9,11H2,1-4H3,(H,26,30)
• InChIKey: YKGUQWAAJZTRKO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 94.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?

The IUPAC name of tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (CID 134367397) is tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.

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

The canonical SMILES for tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is Cc1c(C=NNC(=O)OC(C)(C)C)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CCC(F)(F)C1.

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

The InChIKey is YKGUQWAAJZTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O4S/c1-12-15(10-25-26-19(30)32-21(2,3)4)33-18-16(12)17(29)28(14-5-6-14)20(31)27(18)11-13-7-8-22(23,24)9-13/h10,13-14H,5-9,11H2,1-4H3,(H,26,30).

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

tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate has a molecular weight of 482.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is sourced from PubChem (CID 134367397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).