(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate

C23H18FN3O3 — CID 42936478

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate
SMILESCc1cccc2nc(COC(=O)c3ccccc3Nc3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C23H18FN3O3/c1-15-5-4-8-21-26-18(13-22(28)27(15)21)14-30-23(29)19-6-2-3-7-20(19)25-17-11-9-16(24)10-12-17/h2-13,25H,14H2,1H3
InChIKeyUWYBPJSDYMYQLG-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.24
Rot. Bonds5

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate (PubChem CID 42936478) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate
PubChem CID42936478
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate
SMILESCc1cccc2nc(COC(=O)c3ccccc3Nc3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C23H18FN3O3/c1-15-5-4-8-21-26-18(13-22(28)27(15)21)14-30-23(29)19-6-2-3-7-20(19)25-17-11-9-16(24)10-12-17/h2-13,25H,14H2,1H3
InChIKeyUWYBPJSDYMYQLG-UHFFFAOYSA-N
XLogP4.24
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate (CID 42936478) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate is Cc1cccc2nc(COC(=O)c3ccccc3Nc3ccc(F)cc3)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate?
The InChIKey is UWYBPJSDYMYQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-15-5-4-8-21-26-18(13-22(28)27(15)21)14-30-23(29)19-6-2-3-7-20(19)25-17-11-9-16(24)10-12-17/h2-13,25H,14H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate has a molecular weight of 403.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluoroanilino)benzoate is sourced from PubChem (CID 42936478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).