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

C17H22F3N5O6S — CID 134305377

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

[carbamoyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (PubChem CID 134305377) has the molecular formula C17H22F3N5O6S and a molecular weight of 481.45 g/mol. Its IUPAC name is [carbamoyl-[[3-(2-methoxypropyl)-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: [carbamoyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
• PubChem CID: 134305377
• Molecular Formula: C17H22F3N5O6S
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.12
• IUPAC Name: [carbamoyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
• SMILES: COC(C)Cn1c(=O)c2c(C)c(CN(NC(=O)O)C(N)=O)sc2n(CCC(F)(F)F)c1=O
• InChI: InChI=1S/C17H22F3N5O6S/c1-8(31-3)6-24-12(26)11-9(2)10(7-25(14(21)27)22-15(28)29)32-13(11)23(16(24)30)5-4-17(18,19)20/h8,22H,4-7H2,1-3H3,(H2,21,27)(H,28,29)
• InChIKey: GJRQEIBZVZTMHL-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 148.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
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 [carbamoyl-[[3-(2-methoxypropyl)-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 [carbamoyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (CID 134305377) is [carbamoyl-[[3-(2-methoxypropyl)-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 [carbamoyl-[[3-(2-methoxypropyl)-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 [carbamoyl-[[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is COC(C)Cn1c(=O)c2c(C)c(CN(NC(=O)O)C(N)=O)sc2n(CCC(F)(F)F)c1=O.

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

The InChIKey is GJRQEIBZVZTMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O6S/c1-8(31-3)6-24-12(26)11-9(2)10(7-25(14(21)27)22-15(28)29)32-13(11)23(16(24)30)5-4-17(18,19)20/h8,22H,4-7H2,1-3H3,(H2,21,27)(H,28,29).

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

[carbamoyl-[[3-(2-methoxypropyl)-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 481.45 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [carbamoyl-[[3-(2-methoxypropyl)-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 134305377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).