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

C21H21N3O4 — CID 20878688

IUPACbutyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3cc(C)ccn3c2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-3-4-11-28-21(27)15-5-7-16(8-6-15)23-19(25)17-13-22-18-12-14(2)9-10-24(18)20(17)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyKFNQFNQNVYMHSD-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.21
Rot. Bonds6

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

butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate (PubChem CID 20878688) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate
PubChem CID20878688
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namebutyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3cc(C)ccn3c2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-3-4-11-28-21(27)15-5-7-16(8-6-15)23-19(25)17-13-22-18-12-14(2)9-10-24(18)20(17)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyKFNQFNQNVYMHSD-UHFFFAOYSA-N
XLogP3.21
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.21
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-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate (CID 20878688) is butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cnc3cc(C)ccn3c2=O)cc1.
What is the InChIKey of butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
The InChIKey is KFNQFNQNVYMHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-4-11-28-21(27)15-5-7-16(8-6-15)23-19(25)17-13-22-18-12-14(2)9-10-24(18)20(17)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,25).
What are the key properties of butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate?
butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 20878688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).