2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C107H113FN18O23S2 — CID 161275952

IUPAC2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2cc(-c3ncco3)ccc21)OC1CCCCC1.COc1ccccc1[C@H](Cn1c(=O)n(CC(C)=O)c(=O)c2nc(-c3ncco3)nnc21)OC(C)C.COc1ccccc1[C@H](Cn1c(=O)n(CCc2ncco2)c(=O)c2nc(-c3ncco3)ccc21)OC(C)C.COc1ccccc1[C@H](Cn1c(=S)n(C(C)(C)C(C)=O)c(=S)c2nc(-c3ncco3)ccc21)OC(C)C
InChIInChI=1S/C30H32FN3O7.C27H27N5O6.C27H30N4O4S2.C23H24N6O6/c1-30(2,28(36)37)34-27(35)21-15-18(26-32-13-14-40-26)9-11-23(21)33(29(34)38)17-25(41-20-7-5-4-6-8-20)22-16-19(31)10-12-24(22)39-3;1-17(2)38-22(18-6-4-5-7-21(18)35-3)16-32-20-9-8-19(25-29-12-15-37-25)30-24(20)26(33)31(27(32)34)13-10-23-28-11-14-36-23;1-16(2)35-22(18-9-7-8-10-21(18)33-6)15-30-20-12-11-19(24-28-13-14-34-24)29-23(20)25(36)31(26(30)37)27(4,5)17(3)32;1-13(2)35-17(15-7-5-6-8-16(15)33-4)12-28-20-18(22(31)29(23(28)32)11-14(3)30)25-19(26-27-20)21-24-9-10-34-21/h9-16,20,25H,4-8,17H2,1-3H3,(H,36,37);4-9,11-12,14-15,17,22H,10,13,16H2,1-3H3;7-14,16,22H,15H2,1-6H3;5-10,13,17H,11-12H2,1-4H3/t25-;2*22-;17-/m0000/s1
InChIKeyVELCGTURQYELPU-YPTPGBTBSA-N
MW2102.32 g/mol
LogP16.71
Rot. Bonds37

About 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 161275952) has the molecular formula C107H113FN18O23S2 and a molecular weight of 2102.32 g/mol. Its IUPAC name is 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID161275952
Molecular FormulaC107H113FN18O23S2
Molecular Weight2102.32 g/mol
Exact Mass2100.77
IUPAC Name2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2cc(-c3ncco3)ccc21)OC1CCCCC1.COc1ccccc1[C@H](Cn1c(=O)n(CC(C)=O)c(=O)c2nc(-c3ncco3)nnc21)OC(C)C.COc1ccccc1[C@H](Cn1c(=O)n(CCc2ncco2)c(=O)c2nc(-c3ncco3)ccc21)OC(C)C.COc1ccccc1[C@H](Cn1c(=S)n(C(C)(C)C(C)=O)c(=S)c2nc(-c3ncco3)ccc21)OC(C)C
InChIInChI=1S/C30H32FN3O7.C27H27N5O6.C27H30N4O4S2.C23H24N6O6/c1-30(2,28(36)37)34-27(35)21-15-18(26-32-13-14-40-26)9-11-23(21)33(29(34)38)17-25(41-20-7-5-4-6-8-20)22-16-19(31)10-12-24(22)39-3;1-17(2)38-22(18-6-4-5-7-21(18)35-3)16-32-20-9-8-19(25-29-12-15-37-25)30-24(20)26(33)31(27(32)34)13-10-23-28-11-14-36-23;1-16(2)35-22(18-9-7-8-10-21(18)33-6)15-30-20-12-11-19(24-28-13-14-34-24)29-23(20)25(36)31(26(30)37)27(4,5)17(3)32;1-13(2)35-17(15-7-5-6-8-16(15)33-4)12-28-20-18(22(31)29(23(28)32)11-14(3)30)25-19(26-27-20)21-24-9-10-34-21/h9-16,20,25H,4-8,17H2,1-3H3,(H,36,37);4-9,11-12,14-15,17,22H,10,13,16H2,1-3H3;7-14,16,22H,15H2,1-6H3;5-10,13,17H,11-12H2,1-4H3/t25-;2*22-;17-/m0000/s1
InChIKeyVELCGTURQYELPU-YPTPGBTBSA-N
XLogP16.71
TPSA481.74 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds37
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.32
LogP ≤ 516.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 161275952) is 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2cc(-c3ncco3)ccc21)OC1CCCCC1.COc1ccccc1[C@H](Cn1c(=O)n(CC(C)=O)c(=O)c2nc(-c3ncco3)nnc21)OC(C)C.COc1ccccc1[C@H](Cn1c(=O)n(CCc2ncco2)c(=O)c2nc(-c3ncco3)ccc21)OC(C)C.COc1ccccc1[C@H](Cn1c(=S)n(C(C)(C)C(C)=O)c(=S)c2nc(-c3ncco3)ccc21)OC(C)C.
What is the InChIKey of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is VELCGTURQYELPU-YPTPGBTBSA-N. The full InChI is InChI=1S/C30H32FN3O7.C27H27N5O6.C27H30N4O4S2.C23H24N6O6/c1-30(2,28(36)37)34-27(35)21-15-18(26-32-13-14-40-26)9-11-23(21)33(29(34)38)17-25(41-20-7-5-4-6-8-20)22-16-19(31)10-12-24(22)39-3;1-17(2)38-22(18-6-4-5-7-21(18)35-3)16-32-20-9-8-19(25-29-12-15-37-25)30-24(20)26(33)31(27(32)34)13-10-23-28-11-14-36-23;1-16(2)35-22(18-9-7-8-10-21(18)33-6)15-30-20-12-11-19(24-28-13-14-34-24)29-23(20)25(36)31(26(30)37)27(4,5)17(3)32;1-13(2)35-17(15-7-5-6-8-16(15)33-4)12-28-20-18(22(31)29(23(28)32)11-14(3)30)25-19(26-27-20)21-24-9-10-34-21/h9-16,20,25H,4-8,17H2,1-3H3,(H,36,37);4-9,11-12,14-15,17,22H,10,13,16H2,1-3H3;7-14,16,22H,15H2,1-6H3;5-10,13,17H,11-12H2,1-4H3/t25-;2*22-;17-/m0000/s1.
What are the key properties of 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 2102.32 g/mol, XLogP of 16.71, 37 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-cyclohexyloxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid;3-[1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-2,4-bis(sulfanylidene)pyrido[3,2-d]pyrimidin-3-yl]-3-methylbutan-2-one;1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-6-(1,3-oxazol-2-yl)-3-[2-(1,3-oxazol-2-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione;8-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-(1,3-oxazol-2-yl)-6-(2-oxopropyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 161275952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).