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

C81H87ClF4N14O10S3 — CID 167599212

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

benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 167599212) has the molecular formula C81H87ClF4N14O10S3 and a molecular weight of 1624.32 g/mol. Its IUPAC name is benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-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)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 167599212
• Molecular Formula: C81H87ClF4N14O10S3
• Molecular Weight: 1624.32 g/mol
• Exact Mass: 1622.55
• IUPAC Name: benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H28ClN5O3S.C28H28FN5O3S.C25H31F3N4O4S/c2*1-30-15-20-16-33(12-13-34(20)28(35)37-17-19-8-4-3-5-9-19)26-22-18-36-25(21-10-6-7-11-23(21)29)14-24(22)31-27(32-26)38-2;1-24(2,3)36-23(34)31-9-10-32(15(12-31)13-33)21-17-14-35-20(11-19(17)29-22(30-21)37-4)16-7-5-6-8-18(16)25(26,27)28/h2*3-11,20,25H,12-18H2,2H3;5-8,15,20,33H,9-14H2,1-4H3/t2*20-,25?;15-,20?/m001/s1
• InChIKey: JMOOZYVNJQDWEN-DTLBUZKQSA-N
• XLogP: 14.76
• TPSA: 232.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.32
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-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)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 167599212) is benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-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)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-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)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2F)C3)CCN1C(=O)OCc1ccccc1.

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

The InChIKey is JMOOZYVNJQDWEN-DTLBUZKQSA-N. The full InChI is InChI=1S/C28H28ClN5O3S.C28H28FN5O3S.C25H31F3N4O4S/c2*1-30-15-20-16-33(12-13-34(20)28(35)37-17-19-8-4-3-5-9-19)26-22-18-36-25(21-10-6-7-11-23(21)29)14-24(22)31-27(32-26)38-2;1-24(2,3)36-23(34)31-9-10-32(15(12-31)13-33)21-17-14-35-20(11-19(17)29-22(30-21)37-4)16-7-5-6-8-18(16)25(26,27)28/h2*3-11,20,25H,12-18H2,2H3;5-8,15,20,33H,9-14H2,1-4H3/t2*20-,25?;15-,20?/m001/s1.

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

benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-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 1624.32 g/mol, XLogP of 14.76, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-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 167599212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).