2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C17H15N3O3 — CID 76655923

IUPAC2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C=NO)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C17H15N3O3/c1-12-7-8-15-19-14(9-18-22)16(17(21)20(15)10-12)23-11-13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyGMSZFFLYXAGFHS-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.39
Rot. Bonds4

About 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 76655923) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID76655923
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C=NO)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C17H15N3O3/c1-12-7-8-15-19-14(9-18-22)16(17(21)20(15)10-12)23-11-13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyGMSZFFLYXAGFHS-UHFFFAOYSA-N
XLogP2.39
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 76655923) is 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(C=NO)c(OCc3ccccc3)c(=O)n2c1.
What is the InChIKey of 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GMSZFFLYXAGFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12-7-8-15-19-14(9-18-22)16(17(21)20(15)10-12)23-11-13-5-3-2-4-6-13/h2-10,22H,11H2,1H3.
What are the key properties of 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 309.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyiminomethyl)-7-methyl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 76655923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).