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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).