2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C16H13N3O2 — CID 680824

IUPAC2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1ccc2nc(Nc3ccccc3)c(C=O)c(=O)n2c1
InChIInChI=1S/C16H13N3O2/c1-11-7-8-14-18-15(17-12-5-3-2-4-6-12)13(10-20)16(21)19(14)9-11/h2-10,17H,1H3
InChIKeyXJDLGBUNTNXCHI-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.56
Rot. Bonds3

About 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 680824) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID680824
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1ccc2nc(Nc3ccccc3)c(C=O)c(=O)n2c1
InChIInChI=1S/C16H13N3O2/c1-11-7-8-14-18-15(17-12-5-3-2-4-6-12)13(10-20)16(21)19(14)9-11/h2-10,17H,1H3
InChIKeyXJDLGBUNTNXCHI-UHFFFAOYSA-N
XLogP2.56
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
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-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 680824) is 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1ccc2nc(Nc3ccccc3)c(C=O)c(=O)n2c1.
What is the InChIKey of 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is XJDLGBUNTNXCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11-7-8-14-18-15(17-12-5-3-2-4-6-12)13(10-20)16(21)19(14)9-11/h2-10,17H,1H3.
What are the key properties of 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 279.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 680824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).