9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

C21H22F2N4O2 — CID 66839776

IUPAC9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C(C)Nc2cc(F)cc(F)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C21H22F2N4O2/c1-13-7-18(14(2)24-17-9-15(22)8-16(23)10-17)21-25-19(11-20(28)27(21)12-13)26-3-5-29-6-4-26/h7-12,14,24H,3-6H2,1-2H3
InChIKeyXDLIVPXYLKDDJK-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.29
Rot. Bonds4

About 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 66839776) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID66839776
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C(C)Nc2cc(F)cc(F)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C21H22F2N4O2/c1-13-7-18(14(2)24-17-9-15(22)8-16(23)10-17)21-25-19(11-20(28)27(21)12-13)26-3-5-29-6-4-26/h7-12,14,24H,3-6H2,1-2H3
InChIKeyXDLIVPXYLKDDJK-UHFFFAOYSA-N
XLogP3.29
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (CID 66839776) is 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is Cc1cc(C(C)Nc2cc(F)cc(F)c2)c2nc(N3CCOCC3)cc(=O)n2c1.
What is the InChIKey of 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XDLIVPXYLKDDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-13-7-18(14(2)24-17-9-15(22)8-16(23)10-17)21-25-19(11-20(28)27(21)12-13)26-3-5-29-6-4-26/h7-12,14,24H,3-6H2,1-2H3.
What are the key properties of 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 400.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3,5-difluoroanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 66839776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).