2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C20H19FN4O4 — CID 88966716

IUPAC2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESNC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C20H19FN4O4/c21-13-3-1-2-11(9-13)8-12-10-16(26)28-19-17(12)18(27)23-20(24-19)29-25-15-6-4-14(22)5-7-15/h1-3,9-10,14H,4-8,22H2,(H,23,24,27)/b25-15-
InChIKeyVPKRUFVHCCCDIF-MYYYXRDXSA-N
MW398.39 g/mol
LogP2.24
Rot. Bonds4

About 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 88966716) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID88966716
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESNC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C20H19FN4O4/c21-13-3-1-2-11(9-13)8-12-10-16(26)28-19-17(12)18(27)23-20(24-19)29-25-15-6-4-14(22)5-7-15/h1-3,9-10,14H,4-8,22H2,(H,23,24,27)/b25-15-
InChIKeyVPKRUFVHCCCDIF-MYYYXRDXSA-N
XLogP2.24
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 88966716) is 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VPKRUFVHCCCDIF-MYYYXRDXSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-13-3-1-2-11(9-13)8-12-10-16(26)28-19-17(12)18(27)23-20(24-19)29-25-15-6-4-14(22)5-7-15/h1-3,9-10,14H,4-8,22H2,(H,23,24,27)/b25-15-.
What are the key properties of 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 398.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 88966716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).