2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C18H16N2O3 — CID 45128394

IUPAC2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=O)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-12(2)9-14(8-11)23-17-15(10-21)18(22)20-6-4-5-13(3)16(20)19-17/h4-10H,1-3H3
InChIKeyHSKKESQMNVYUQD-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.22
Rot. Bonds3

About 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 45128394) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID45128394
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=O)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-12(2)9-14(8-11)23-17-15(10-21)18(22)20-6-4-5-13(3)16(20)19-17/h4-10H,1-3H3
InChIKeyHSKKESQMNVYUQD-UHFFFAOYSA-N
XLogP3.22
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 45128394) is 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is HSKKESQMNVYUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-7-12(2)9-14(8-11)23-17-15(10-21)18(22)20-6-4-5-13(3)16(20)19-17/h4-10H,1-3H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 308.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 45128394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).