methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate

C22H22F2N4O4 — CID 164600713

IUPACmethyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(C)Nc2ccc(F)c(F)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C22H22F2N4O4/c1-13(25-15-3-4-17(23)18(24)10-15)16-9-14(22(30)31-2)12-28-20(29)11-19(26-21(16)28)27-5-7-32-8-6-27/h3-4,9-13,25H,5-8H2,1-2H3
InChIKeySOUYJQJKISNYLR-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.77
Rot. Bonds5

About methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate

methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate (PubChem CID 164600713) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
PubChem CID164600713
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Namemethyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(C)Nc2ccc(F)c(F)c2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIInChI=1S/C22H22F2N4O4/c1-13(25-15-3-4-17(23)18(24)10-15)16-9-14(22(30)31-2)12-28-20(29)11-19(26-21(16)28)27-5-7-32-8-6-27/h3-4,9-13,25H,5-8H2,1-2H3
InChIKeySOUYJQJKISNYLR-UHFFFAOYSA-N
XLogP2.77
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-[1-(3,4-difluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709582
9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 174237324
propan-2-yl 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 164600831
ethyl 9-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 164600886
9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 118709589
7-methyl-9-[1-(3-methylanilino)ethyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 66839834
9-[(1S)-1-anilinoethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 51601994
9-(1-anilinoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709081
methyl 8-[1-(3-fluoro-4-methylanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 129029975
N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxo-9-[1-[3-(trifluoromethyl)anilino]ethyl]pyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709717
9-[1-(4,6-difluoro-2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 164600826
methyl 8-[1-[(5-fluoro-3-pyridinyl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 142439976

Frequently Asked Questions

What is the IUPAC name of methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate (CID 164600713) is methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(C)Nc2ccc(F)c(F)c2)c2nc(N3CCOCC3)cc(=O)n2c1.
What is the InChIKey of methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
The InChIKey is SOUYJQJKISNYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-13(25-15-3-4-17(23)18(24)10-15)16-9-14(22(30)31-2)12-28-20(29)11-19(26-21(16)28)27-5-7-32-8-6-27/h3-4,9-13,25H,5-8H2,1-2H3.
What are the key properties of methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate?
methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 164600713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).