5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C125H161F3N18O29S — CID 172953704

About 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 172953704) has the molecular formula C125H161F3N18O29S and a molecular weight of 2468.82 g/mol. Its IUPAC name is 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 172953704
• Molecular Formula: C125H161F3N18O29S
• Molecular Weight: 2468.82 g/mol
• Exact Mass: 2467.13
• IUPAC Name: 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• SMILES: C.C.C.CC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCC4CCCCC4)c3c(=O)[nH]2)CC1.CC1(F)CCC(=NOc2nc3oc(=O)cc(CCCCC4CC4)c3c(=O)[nH]2)CC1.CCCCc1cc(=O)oc2nc(O/N=C3/CCCC(c4ccccc4)C3)[nH]c(=O)c12.CCCOCCCc1cc(=O)oc2nc(ON=C3CCCC3)[nH]c(=O)c12.CCCOCCCc1cc(=O)oc2nc(ON=C3CCOCC3)[nH]c(=O)c12.O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCS(=O)(=O)CC3)nc2o1
• InChI: InChI=1S/C23H29F2N3O4.C23H25N3O4.C21H26FN3O4.C19H23N3O6S.C18H23N3O6.C18H23N3O5.3CH4/c1-23(24,25)16-9-11-17(12-10-16)28-32-22-26-20(30)19-15(13-18(29)31-21(19)27-22)8-7-14-5-3-2-4-6-14;1-2-3-8-17-14-19(27)29-22-20(17)21(28)24-23(25-22)30-26-18-12-7-11-16(13-18)15-9-5-4-6-10-15;1-21(22)10-8-15(9-11-21)25-29-20-23-18(27)17-14(5-3-2-4-13-6-7-13)12-16(26)28-19(17)24-20;23-15-11-13(6-5-12-3-1-2-4-12)16-17(24)20-19(21-18(16)27-15)28-22-14-7-9-29(25,26)10-8-14;1-2-7-24-8-3-4-12-11-14(22)26-17-15(12)16(23)19-18(20-17)27-21-13-5-9-25-10-6-13;1-2-9-24-10-5-6-12-11-14(22)25-17-15(12)16(23)19-18(20-17)26-21-13-7-3-4-8-13;;;/h13-14,16H,2-12H2,1H3,(H,26,27,30);4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3,(H,24,25,28);12-13H,2-11H2,1H3,(H,23,24,27);11-12H,1-10H2,(H,20,21,24);11H,2-10H2,1H3,(H,19,20,23);11H,2-10H2,1H3,(H,19,20,23);3*1H4/b28-17-;26-18-;25-15-
• InChIKey: FVUYXDZXNYTWNR-MQLHTNFDSA-N
• XLogP: 21.49
• TPSA: 647.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 40
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2468.82
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 172953704) is 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is C.C.C.CC(F)(F)C1CCC(=NOc2nc3oc(=O)cc(CCC4CCCCC4)c3c(=O)[nH]2)CC1.CC1(F)CCC(=NOc2nc3oc(=O)cc(CCCCC4CC4)c3c(=O)[nH]2)CC1.CCCCc1cc(=O)oc2nc(O/N=C3/CCCC(c4ccccc4)C3)[nH]c(=O)c12.CCCOCCCc1cc(=O)oc2nc(ON=C3CCCC3)[nH]c(=O)c12.CCCOCCCc1cc(=O)oc2nc(ON=C3CCOCC3)[nH]c(=O)c12.O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCS(=O)(=O)CC3)nc2o1.

What is the InChIKey of 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The InChIKey is FVUYXDZXNYTWNR-MQLHTNFDSA-N. The full InChI is InChI=1S/C23H29F2N3O4.C23H25N3O4.C21H26FN3O4.C19H23N3O6S.C18H23N3O6.C18H23N3O5.3CH4/c1-23(24,25)16-9-11-17(12-10-16)28-32-22-26-20(30)19-15(13-18(29)31-21(19)27-22)8-7-14-5-3-2-4-6-14;1-2-3-8-17-14-19(27)29-22-20(17)21(28)24-23(25-22)30-26-18-12-7-11-16(13-18)15-9-5-4-6-10-15;1-21(22)10-8-15(9-11-21)25-29-20-23-18(27)17-14(5-3-2-4-13-6-7-13)12-16(26)28-19(17)24-20;23-15-11-13(6-5-12-3-1-2-4-12)16-17(24)20-19(21-18(16)27-15)28-22-14-7-9-29(25,26)10-8-14;1-2-7-24-8-3-4-12-11-14(22)26-17-15(12)16(23)19-18(20-17)27-21-13-5-9-25-10-6-13;1-2-9-24-10-5-6-12-11-14(22)25-17-15(12)16(23)19-18(20-17)26-21-13-7-3-4-8-13;;;/h13-14,16H,2-12H2,1H3,(H,26,27,30);4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3,(H,24,25,28);12-13H,2-11H2,1H3,(H,23,24,27);11-12H,1-10H2,(H,20,21,24);11H,2-10H2,1H3,(H,19,20,23);11H,2-10H2,1H3,(H,19,20,23);3*1H4/b28-17-;26-18-;25-15-;;;;;;.

What are the key properties of 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 2468.82 g/mol, XLogP of 21.49, 40 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[(Z)-(3-phenylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclohexylethyl)-2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(2-cyclopentylethyl)-2-[(1,1-dioxothian-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(cyclopentylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(4-cyclopropylbutyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;methane;2-(oxan-4-ylideneamino)oxy-5-(3-propoxypropyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 172953704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).