benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C29H28F3N5O3S — CID 165377604

About benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 165377604) has the molecular formula C29H28F3N5O3S and a molecular weight of 583.64 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 165377604
• Molecular Formula: C29H28F3N5O3S
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.19
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H28F3N5O3S/c1-33-15-20-16-36(12-13-37(20)28(38)40-17-19-8-4-3-5-9-19)26-22-18-39-25(14-24(22)34-27(35-26)41-2)21-10-6-7-11-23(21)29(30,31)32/h3-11,20,25H,12-18H2,2H3/t20-,25?/m0/s1
• InChIKey: VJTYZIMLJCEOIM-JINQPTGOSA-N
• XLogP: 5.78
• TPSA: 72.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 165377604) is benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is VJTYZIMLJCEOIM-JINQPTGOSA-N. The full InChI is InChI=1S/C29H28F3N5O3S/c1-33-15-20-16-36(12-13-37(20)28(38)40-17-19-8-4-3-5-9-19)26-22-18-39-25(14-24(22)34-27(35-26)41-2)21-10-6-7-11-23(21)29(30,31)32/h3-11,20,25H,12-18H2,2H3/t20-,25?/m0/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 165377604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).