benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C112H106Cl2F3N17O10S4 — CID 167675612

About benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167675612) has the molecular formula C112H106Cl2F3N17O10S4 and a molecular weight of 2106.36 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167675612
• Molecular Formula: C112H106Cl2F3N17O10S4
• Molecular Weight: 2106.36 g/mol
• Exact Mass: 2103.65
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: CSc1nc(Cl)c2c(n1)C[C@@H](c1cccc3cccc(Cl)c13)OC2.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33N5O3S.C32H31N5O3S.C29H28F3N5O3S.C18H14Cl2N2OS/c1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-40-29)31(36-32(35-28)42-3)37-15-16-38(25(19-37)18-34-2)33(39)41-20-23-10-5-4-6-11-23;1-33-18-24-19-36(15-16-37(24)32(38)40-20-22-9-4-3-5-10-22)30-27-21-39-29(17-28(27)34-31(35-30)41-2)26-14-8-12-23-11-6-7-13-25(23)26;1-33-15-20-16-36(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;1-24-18-21-14-8-15(23-9-12(14)17(20)22-18)11-6-2-4-10-5-3-7-13(19)16(10)11/h4-14,25,29H,15-21H2,1,3H3;3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;2-7,15H,8-9H2,1H3/t25-,29?;24-,29?;20-,25?;15-/m0000/s1
• InChIKey: UTPPYXNDRXVGDB-GDAGDCBHSA-N
• XLogP: 23.38
• TPSA: 251.46 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.36
LogP ≤ 5	23.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167675612) is benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is CSc1nc(Cl)c2c(n1)C[C@@H](c1cccc3cccc(Cl)c13)OC2.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[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-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is UTPPYXNDRXVGDB-GDAGDCBHSA-N. The full InChI is InChI=1S/C33H33N5O3S.C32H31N5O3S.C29H28F3N5O3S.C18H14Cl2N2OS/c1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-40-29)31(36-32(35-28)42-3)37-15-16-38(25(19-37)18-34-2)33(39)41-20-23-10-5-4-6-11-23;1-33-18-24-19-36(15-16-37(24)32(38)40-20-22-9-4-3-5-10-22)30-27-21-39-29(17-28(27)34-31(35-30)41-2)26-14-8-12-23-11-6-7-13-25(23)26;1-33-15-20-16-36(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;1-24-18-21-14-8-15(23-9-12(14)17(20)22-18)11-6-2-4-10-5-3-7-13(19)16(10)11/h4-14,25,29H,15-21H2,1,3H3;3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;2-7,15H,8-9H2,1H3/t25-,29?;24-,29?;20-,25?;15-/m0000/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 2106.36 g/mol, XLogP of 23.38, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-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;(7S)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167675612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).