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

C17H16N4O2 — CID 135632037

IUPAC2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/O)c(NCc3ccccc3)nc12
InChIInChI=1S/C17H16N4O2/c1-12-6-5-9-21-16(12)20-15(14(11-19-23)17(21)22)18-10-13-7-3-2-4-8-13/h2-9,11,18,23H,10H2,1H3/b19-11+
InChIKeyMLUNXUOFFGWGKX-YBFXNURJSA-N
MW308.34 g/mol
LogP2.42
Rot. Bonds4

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

2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 135632037) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID135632037
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/O)c(NCc3ccccc3)nc12
InChIInChI=1S/C17H16N4O2/c1-12-6-5-9-21-16(12)20-15(14(11-19-23)17(21)22)18-10-13-7-3-2-4-8-13/h2-9,11,18,23H,10H2,1H3/b19-11+
InChIKeyMLUNXUOFFGWGKX-YBFXNURJSA-N
XLogP2.42
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.42
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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Related Compounds

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CID 5221469
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CID 1320906
CID 1320906
CID 3711050
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CID 145965928
CID 145965928
CID 145978394
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CID 135635674
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CID 704582
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CID 3470615
CID 3470615
CID 135458502
CID 135458502

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 135632037) is 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N/O)c(NCc3ccccc3)nc12.
What is the InChIKey of 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MLUNXUOFFGWGKX-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-6-5-9-21-16(12)20-15(14(11-19-23)17(21)22)18-10-13-7-3-2-4-8-13/h2-9,11,18,23H,10H2,1H3/b19-11+.
What are the key properties of 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 308.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-[(E)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135632037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).