butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate

C20H19N3O4 — CID 20878668

IUPACbutyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-2-3-12-27-20(26)14-7-9-15(10-8-14)22-18(24)16-13-21-17-6-4-5-11-23(17)19(16)25/h4-11,13H,2-3,12H2,1H3,(H,22,24)
InChIKeyWXTYISXDXYASDT-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.90
Rot. Bonds6

About butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate

butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate (PubChem CID 20878668) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate
PubChem CID20878668
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namebutyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-2-3-12-27-20(26)14-7-9-15(10-8-14)22-18(24)16-13-21-17-6-4-5-11-23(17)19(16)25/h4-11,13H,2-3,12H2,1H3,(H,22,24)
InChIKeyWXTYISXDXYASDT-UHFFFAOYSA-N
XLogP2.90
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate (CID 20878668) is butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1.
What is the InChIKey of butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
The InChIKey is WXTYISXDXYASDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-2-3-12-27-20(26)14-7-9-15(10-8-14)22-18(24)16-13-21-17-6-4-5-11-23(17)19(16)25/h4-11,13H,2-3,12H2,1H3,(H,22,24).
What are the key properties of butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 20878668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).