9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

C17H16ClN3O3 — CID 73188737

IUPAC9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCC1CCC(=CNc2ccc(Cl)cc2)c2ncc(C(=O)O)c(=O)n21
InChIInChI=1S/C17H16ClN3O3/c1-10-2-3-11(8-19-13-6-4-12(18)5-7-13)15-20-9-14(17(23)24)16(22)21(10)15/h4-10,19H,2-3H2,1H3,(H,23,24)
InChIKeyHKHCDMPWIYDAJJ-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.40
Rot. Bonds3

About 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 73188737) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID73188737
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCC1CCC(=CNc2ccc(Cl)cc2)c2ncc(C(=O)O)c(=O)n21
InChIInChI=1S/C17H16ClN3O3/c1-10-2-3-11(8-19-13-6-4-12(18)5-7-13)15-20-9-14(17(23)24)16(22)21(10)15/h4-10,19H,2-3H2,1H3,(H,23,24)
InChIKeyHKHCDMPWIYDAJJ-UHFFFAOYSA-N
XLogP3.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid (CID 73188737) is 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid is CC1CCC(=CNc2ccc(Cl)cc2)c2ncc(C(=O)O)c(=O)n21.
What is the InChIKey of 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is HKHCDMPWIYDAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-10-2-3-11(8-19-13-6-4-12(18)5-7-13)15-20-9-14(17(23)24)16(22)21(10)15/h4-10,19H,2-3H2,1H3,(H,23,24).
What are the key properties of 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 345.79 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chloroanilino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 73188737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).