methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate

C20H17F2N3O4 — CID 75420156

IUPACmethyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(F)c(F)c1)C(=O)c1cnc2cc(C)ccn2c1=O
InChIInChI=1S/C20H17F2N3O4/c1-12-5-6-25-17(7-12)23-9-14(20(25)28)19(27)24(11-18(26)29-2)10-13-3-4-15(21)16(22)8-13/h3-9H,10-11H2,1-2H3
InChIKeyUDGVWEBIRZIWIV-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate

methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate (PubChem CID 75420156) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate
PubChem CID75420156
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate
SMILESCOC(=O)CN(Cc1ccc(F)c(F)c1)C(=O)c1cnc2cc(C)ccn2c1=O
InChIInChI=1S/C20H17F2N3O4/c1-12-5-6-25-17(7-12)23-9-14(20(25)28)19(27)24(11-18(26)29-2)10-13-3-4-15(21)16(22)8-13/h3-9H,10-11H2,1-2H3
InChIKeyUDGVWEBIRZIWIV-UHFFFAOYSA-N
XLogP2.10
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate (CID 75420156) is methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate is COC(=O)CN(Cc1ccc(F)c(F)c1)C(=O)c1cnc2cc(C)ccn2c1=O.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate?
The InChIKey is UDGVWEBIRZIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-12-5-6-25-17(7-12)23-9-14(20(25)28)19(27)24(11-18(26)29-2)10-13-3-4-15(21)16(22)8-13/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate?
methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate has a molecular weight of 401.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methyl-(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]acetate is sourced from PubChem (CID 75420156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).