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

C20H18FN3O4 — CID 59389534

IUPAC2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(ON=C3CCCCC3)nc2o1
InChIInChI=1S/C20H18FN3O4/c21-14-6-4-5-12(10-14)9-13-11-16(25)27-19-17(13)18(26)22-20(23-19)28-24-15-7-2-1-3-8-15/h4-6,10-11H,1-3,7-9H2,(H,22,23,26)
InChIKeyRKFWVYAGBMODCP-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.31
Rot. Bonds4

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

2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59389534) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59389534
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(ON=C3CCCCC3)nc2o1
InChIInChI=1S/C20H18FN3O4/c21-14-6-4-5-12(10-14)9-13-11-16(25)27-19-17(13)18(26)22-20(23-19)28-24-15-7-2-1-3-8-15/h4-6,10-11H,1-3,7-9H2,(H,22,23,26)
InChIKeyRKFWVYAGBMODCP-UHFFFAOYSA-N
XLogP3.31
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59389534) is 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(Cc2cccc(F)c2)c2c(=O)[nH]c(ON=C3CCCCC3)nc2o1.
What is the InChIKey of 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is RKFWVYAGBMODCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-14-6-4-5-12(10-14)9-13-11-16(25)27-19-17(13)18(26)22-20(23-19)28-24-15-7-2-1-3-8-15/h4-6,10-11H,1-3,7-9H2,(H,22,23,26).
What are the key properties of 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 383.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylideneamino)oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59389534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).