5-butyl-2-[(E)-(3-phenylcyclohexylidene)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

C42H48N6O10S — CID 123405351

IUPAC5-butyl-2-[(E)-(3-phenylcyclohexylidene)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
SMILESCCCCc1cc(=O)oc2nc(O/N=C3\CCCC(c4ccccc4)C3)[nH]c(=O)c12.O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCS(=O)(=O)CC3)nc2o1
InChIInChI=1S/C23H25N3O4.C19H23N3O6S/c1-2-3-8-17-14-19(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;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/h4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3,(H,24,25,28);11-12H,1-10H2,(H,20,21,24)/b26-18+;
InChIKeyUGXYGHRTQVNNRB-DEGQLRSHSA-N
MW828.94 g/mol
LogP6.25
Rot. Bonds11

About 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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

5-butyl-2-[(E)-(3-phenylcyclohexylidene)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 (PubChem CID 123405351) has the molecular formula C42H48N6O10S and a molecular weight of 828.94 g/mol. Its IUPAC name is 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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.

Molecular Properties

Compound Name5-butyl-2-[(E)-(3-phenylcyclohexylidene)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
PubChem CID123405351
Molecular FormulaC42H48N6O10S
Molecular Weight828.94 g/mol
Exact Mass828.32
IUPAC Name5-butyl-2-[(E)-(3-phenylcyclohexylidene)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
SMILESCCCCc1cc(=O)oc2nc(O/N=C3\CCCC(c4ccccc4)C3)[nH]c(=O)c12.O=c1cc(CCC2CCCC2)c2c(=O)[nH]c(ON=C3CCS(=O)(=O)CC3)nc2o1
InChIInChI=1S/C23H25N3O4.C19H23N3O6S/c1-2-3-8-17-14-19(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;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/h4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3,(H,24,25,28);11-12H,1-10H2,(H,20,21,24)/b26-18+;
InChIKeyUGXYGHRTQVNNRB-DEGQLRSHSA-N
XLogP6.25
TPSA229.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.94
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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?
The IUPAC name of 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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 (CID 123405351) is 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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.
What is the SMILES notation for 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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?
The canonical SMILES for 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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 is CCCCc1cc(=O)oc2nc(O/N=C3\CCCC(c4ccccc4)C3)[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-[(E)-(3-phenylcyclohexylidene)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?
The InChIKey is UGXYGHRTQVNNRB-DEGQLRSHSA-N. The full InChI is InChI=1S/C23H25N3O4.C19H23N3O6S/c1-2-3-8-17-14-19(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;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/h4-6,9-10,14,16H,2-3,7-8,11-13H2,1H3,(H,24,25,28);11-12H,1-10H2,(H,20,21,24)/b26-18+;.
What are the key properties of 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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?
5-butyl-2-[(E)-(3-phenylcyclohexylidene)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 has a molecular weight of 828.94 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(E)-(3-phenylcyclohexylidene)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 is sourced from PubChem (CID 123405351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).