tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

C19H22F6N4O4S — CID 134322325

About tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (PubChem CID 134322325) has the molecular formula C19H22F6N4O4S and a molecular weight of 516.46 g/mol. Its IUPAC name is tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
• PubChem CID: 134322325
• Molecular Formula: C19H22F6N4O4S
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.13
• IUPAC Name: tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
• SMILES: Cc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C19H22F6N4O4S/c1-9-11(8-26-27-15(31)33-17(3,4)5)34-14-12(9)13(30)29(10(2)19(23,24)25)16(32)28(14)7-6-18(20,21)22/h8,10H,6-7H2,1-5H3,(H,27,31)/b26-8+
• InChIKey: MDYUOOREFDJAHO-MWRNPHMMSA-N
• XLogP: 4.47
• TPSA: 94.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	4.47
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-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?

The IUPAC name of tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (CID 134322325) is tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?

The canonical SMILES for tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is Cc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C(C)C(F)(F)F)c(=O)n2CCC(F)(F)F.

What is the InChIKey of tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?

The InChIKey is MDYUOOREFDJAHO-MWRNPHMMSA-N. The full InChI is InChI=1S/C19H22F6N4O4S/c1-9-11(8-26-27-15(31)33-17(3,4)5)34-14-12(9)13(30)29(10(2)19(23,24)25)16(32)28(14)7-6-18(20,21)22/h8,10H,6-7H2,1-5H3,(H,27,31)/b26-8+.

What are the key properties of tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?

tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate has a molecular weight of 516.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is sourced from PubChem (CID 134322325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).