6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

C17H15BrFN3O — CID 134489484

IUPAC6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCN(Cc1cc(=O)n2c(Br)cccc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H15BrFN3O/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15(18)4-3-5-16(22)20-13/h3-10H,2,11H2,1H3
InChIKeyRMLZDOOSPFUMBW-UHFFFAOYSA-N
MW376.23 g/mol
LogP3.62
Rot. Bonds4

About 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one

6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 134489484) has the molecular formula C17H15BrFN3O and a molecular weight of 376.23 g/mol. Its IUPAC name is 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID134489484
Molecular FormulaC17H15BrFN3O
Molecular Weight376.23 g/mol
Exact Mass375.04
IUPAC Name6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCN(Cc1cc(=O)n2c(Br)cccc2n1)c1ccc(F)cc1
InChIInChI=1S/C17H15BrFN3O/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15(18)4-3-5-16(22)20-13/h3-10H,2,11H2,1H3
InChIKeyRMLZDOOSPFUMBW-UHFFFAOYSA-N
XLogP3.62
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US10280165, Example 27
CID 122630849
US10280165, Example 9
CID 134489477
US10280165, Example 5
CID 134489478
US10280165, Example 14
CID 134489481
US10280165, Example 4
CID 134489483
US10280165, Example 8
CID 134489487
4(3H)-Pyrimidinone, 3-(2-fluorophenyl)-2-methyl-
CID 3071126
3-(4-Fluorophenyl)-2-methylpyrimidin-4(3H)-one
CID 3071127
7-Bromo-2-[(3-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8098119
N-(4-fluorophenyl)-2-[4-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide
CID 8891071
2-methyl-5-[(N-methylanilino)methyl]-[1,2]oxazolo[2,3-a]pyrimidin-7-one
CID 20939155
1-(4-fluorophenyl)-3-(2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)urea
CID 44010046

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 134489484) is 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is CCN(Cc1cc(=O)n2c(Br)cccc2n1)c1ccc(F)cc1.
What is the InChIKey of 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RMLZDOOSPFUMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15(18)4-3-5-16(22)20-13/h3-10H,2,11H2,1H3.
What are the key properties of 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one?
6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 376.23 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(N-ethyl-4-fluoroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 134489484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).