1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea

C20H27F2N5O3S — CID 150121504

About 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea

1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea (PubChem CID 150121504) has the molecular formula C20H27F2N5O3S and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea
• PubChem CID: 150121504
• Molecular Formula: C20H27F2N5O3S
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.18
• IUPAC Name: 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea
• SMILES: Cc1c(CN(NC(C)(C)C)C(N)=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CC1(F)F
• InChI: InChI=1S/C20H27F2N5O3S/c1-10-13(9-26(17(23)29)24-19(2,3)4)31-16-14(10)15(28)27(12-5-6-12)18(30)25(16)8-11-7-20(11,21)22/h11-12,24H,5-9H2,1-4H3,(H2,23,29)
• InChIKey: DZIQTRSVGALEFL-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 102.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	2.71
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 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea?

The IUPAC name of 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea (CID 150121504) is 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea.

What is the SMILES notation for 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea?

The canonical SMILES for 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea is Cc1c(CN(NC(C)(C)C)C(N)=O)sc2c1c(=O)n(C1CC1)c(=O)n2CC1CC1(F)F.

What is the InChIKey of 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea?

The InChIKey is DZIQTRSVGALEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3S/c1-10-13(9-26(17(23)29)24-19(2,3)4)31-16-14(10)15(28)27(12-5-6-12)18(30)25(16)8-11-7-20(11,21)22/h11-12,24H,5-9H2,1-4H3,(H2,23,29).

What are the key properties of 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea?

1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea has a molecular weight of 455.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(tert-butylamino)-1-[[3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]urea is sourced from PubChem (CID 150121504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).