2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C16H13FN4O2 — CID 135635677

IUPAC2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/O)c(Nc3ccccc3F)nc12
InChIInChI=1S/C16H13FN4O2/c1-10-5-4-8-21-15(10)20-14(11(9-18-23)16(21)22)19-13-7-3-2-6-12(13)17/h2-9,19,23H,1H3/b18-9+
InChIKeySFXYBOMPKMDQDW-GIJQJNRQSA-N
MW312.30 g/mol
LogP2.69
Rot. Bonds3

About 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 135635677) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID135635677
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/O)c(Nc3ccccc3F)nc12
InChIInChI=1S/C16H13FN4O2/c1-10-5-4-8-21-15(10)20-14(11(9-18-23)16(21)22)19-13-7-3-2-6-12(13)17/h2-9,19,23H,1H3/b18-9+
InChIKeySFXYBOMPKMDQDW-GIJQJNRQSA-N
XLogP2.69
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 135635677) is 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N/O)c(Nc3ccccc3F)nc12.
What is the InChIKey of 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SFXYBOMPKMDQDW-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-10-5-4-8-21-15(10)20-14(11(9-18-23)16(21)22)19-13-7-3-2-6-12(13)17/h2-9,19,23H,1H3/b18-9+.
What are the key properties of 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 312.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135635677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).