benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C135H138F6N16O20S3 — CID 167686086

About benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167686086) has the molecular formula C135H138F6N16O20S3 and a molecular weight of 2514.87 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167686086
• Molecular Formula: C135H138F6N16O20S3
• Molecular Weight: 2514.87 g/mol
• Exact Mass: 2512.93
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: Cc1cccc2cccc(C3Cc4nc(OCC5CCCN5C)[nH]c(=O)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OCC5CCCN5C)nc(OCc5ccccc5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OCC5CCCN5C)nc(OS(=O)(=O)C(F)(F)F)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(OCc5ccccc5)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H33N3O3.C29H28F3N5O5S.C26H24N2O4S.C25H26F3N3O5S.C24H27N3O3/c1-21-9-6-12-23-13-7-15-25(29(21)23)28-17-27-26(20-35-28)30(36-18-22-10-4-3-5-11-22)33-31(32-27)37-19-24-14-8-16-34(24)2;1-33-15-20-16-36(12-13-37(20)28(38)42-17-19-8-4-3-5-9-19)26-22-18-41-25(14-24(22)34-27(35-26)43(2,39)40)21-10-6-7-11-23(21)29(30,31)32;1-17-8-6-11-19-12-7-13-20(24(17)19)23-14-22-21(16-31-23)25(28-26(27-22)33(2,29)30)32-15-18-9-4-3-5-10-18;1-15-6-3-7-16-8-4-10-18(22(15)16)21-12-20-19(14-34-21)23(36-37(32,33)25(26,27)28)30-24(29-20)35-13-17-9-5-11-31(17)2;1-15-6-3-7-16-8-4-10-18(22(15)16)21-12-20-19(14-29-21)23(28)26-24(25-20)30-13-17-9-5-11-27(17)2/h3-7,9-13,15,24,28H,8,14,16-20H2,1-2H3;3-11,20,25H,12-18H2,2H3;3-13,23H,14-16H2,1-2H3;3-4,6-8,10,17,21H,5,9,11-14H2,1-2H3;3-4,6-8,10,17,21H,5,9,11-14H2,1-2H3,(H,25,26,28)/t;20-,25?;;;/m.0.../s1
• InChIKey: WFWRQCVXJKQFLU-HAGICVBZSA-N
• XLogP: 22.97
• TPSA: 399.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.87
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167686086) is benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is Cc1cccc2cccc(C3Cc4nc(OCC5CCCN5C)[nH]c(=O)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OCC5CCCN5C)nc(OCc5ccccc5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OCC5CCCN5C)nc(OS(=O)(=O)C(F)(F)F)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(OCc5ccccc5)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is WFWRQCVXJKQFLU-HAGICVBZSA-N. The full InChI is InChI=1S/C31H33N3O3.C29H28F3N5O5S.C26H24N2O4S.C25H26F3N3O5S.C24H27N3O3/c1-21-9-6-12-23-13-7-15-25(29(21)23)28-17-27-26(20-35-28)30(36-18-22-10-4-3-5-11-22)33-31(32-27)37-19-24-14-8-16-34(24)2;1-33-15-20-16-36(12-13-37(20)28(38)42-17-19-8-4-3-5-9-19)26-22-18-41-25(14-24(22)34-27(35-26)43(2,39)40)21-10-6-7-11-23(21)29(30,31)32;1-17-8-6-11-19-12-7-13-20(24(17)19)23-14-22-21(16-31-23)25(28-26(27-22)33(2,29)30)32-15-18-9-4-3-5-10-18;1-15-6-3-7-16-8-4-10-18(22(15)16)21-12-20-19(14-34-21)23(36-37(32,33)25(26,27)28)30-24(29-20)35-13-17-9-5-11-31(17)2;1-15-6-3-7-16-8-4-10-18(22(15)16)21-12-20-19(14-29-21)23(28)26-24(25-20)30-13-17-9-5-11-27(17)2/h3-7,9-13,15,24,28H,8,14,16-20H2,1-2H3;3-11,20,25H,12-18H2,2H3;3-13,23H,14-16H2,1-2H3;3-4,6-8,10,17,21H,5,9,11-14H2,1-2H3;3-4,6-8,10,17,21H,5,9,11-14H2,1-2H3,(H,25,26,28)/t;20-,25?;;;/m.0.../s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 2514.87 g/mol, XLogP of 22.97, 28 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167686086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).