[(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate

C19H18N4O3 — CID 135635674

IUPAC[(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C19H18N4O3/c1-13-7-6-10-23-18(13)22-17(20-11-15-8-4-3-5-9-15)16(19(23)25)12-21-26-14(2)24/h3-10,12,20H,11H2,1-2H3/b21-12+
InChIKeyHCRNFOPVZLUDIZ-CIAFOILYSA-N
MW350.38 g/mol
LogP2.51
Rot. Bonds5

About [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate

[(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate (PubChem CID 135635674) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate
PubChem CID135635674
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name[(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O
InChIInChI=1S/C19H18N4O3/c1-13-7-6-10-23-18(13)22-17(20-11-15-8-4-3-5-9-15)16(19(23)25)12-21-26-14(2)24/h3-10,12,20H,11H2,1-2H3/b21-12+
InChIKeyHCRNFOPVZLUDIZ-CIAFOILYSA-N
XLogP2.51
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate?
The IUPAC name of [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate (CID 135635674) is [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate?
The canonical SMILES for [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate is CC(=O)O/N=C/c1c(NCc2ccccc2)nc2c(C)cccn2c1=O.
What is the InChIKey of [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate?
The InChIKey is HCRNFOPVZLUDIZ-CIAFOILYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-7-6-10-23-18(13)22-17(20-11-15-8-4-3-5-9-15)16(19(23)25)12-21-26-14(2)24/h3-10,12,20H,11H2,1-2H3/b21-12+.
What are the key properties of [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate?
[(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate has a molecular weight of 350.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(benzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino] acetate is sourced from PubChem (CID 135635674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).