2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C17H15N3O3 — CID 2309475

IUPAC2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=O)cc1
InChIInChI=1S/C17H15N3O3/c1-11-4-3-9-20-16(11)19-15(14(10-21)17(20)22)18-12-5-7-13(23-2)8-6-12/h3-10,18H,1-2H3
InChIKeyQGHKDQCJSSBBJH-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.57
Rot. Bonds4

About 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 2309475) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID2309475
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCOc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=O)cc1
InChIInChI=1S/C17H15N3O3/c1-11-4-3-9-20-16(11)19-15(14(10-21)17(20)22)18-12-5-7-13(23-2)8-6-12/h3-10,18H,1-2H3
InChIKeyQGHKDQCJSSBBJH-UHFFFAOYSA-N
XLogP2.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 2309475) is 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is COc1ccc(Nc2nc3c(C)cccn3c(=O)c2C=O)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is QGHKDQCJSSBBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-4-3-9-20-16(11)19-15(14(10-21)17(20)22)18-12-5-7-13(23-2)8-6-12/h3-10,18H,1-2H3.
What are the key properties of 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 309.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 2309475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).