butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate

C13H14N2O3 — CID 113222289

IUPACbutyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCCCOC(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C13H14N2O3/c1-2-3-8-18-13(17)10-9-14-11-6-4-5-7-15(11)12(10)16/h4-7,9H,2-3,8H2,1H3
InChIKeyVRECEYWWUPMCTJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.65
Rot. Bonds4

About butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate

butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 113222289) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID113222289
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namebutyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCCCOC(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C13H14N2O3/c1-2-3-8-18-13(17)10-9-14-11-6-4-5-7-15(11)12(10)16/h4-7,9H,2-3,8H2,1H3
InChIKeyVRECEYWWUPMCTJ-UHFFFAOYSA-N
XLogP1.65
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]benzoate
CID 51329815
N-(2-amino-2-oxoethyl)-N-butyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 56795807
ethyl 4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate
CID 16614782
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
dibutyl benzene-1,2-dicarboxylate
CID 69108201
N-(2-methylpropoxy)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 115410125
(7-methoxynaphthalen-2-yl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 134043010
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(3-acetylphenyl) 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 86916716
butyl imidazo[1,2-a]pyridine-2-carboxylate
CID 112724658
N-[4-(4-fluorophenoxy)butyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 51329870
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate (CID 113222289) is butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate is CCCCOC(=O)c1cnc2ccccn2c1=O.
What is the InChIKey of butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is VRECEYWWUPMCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-3-8-18-13(17)10-9-14-11-6-4-5-7-15(11)12(10)16/h4-7,9H,2-3,8H2,1H3.
What are the key properties of butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate?
butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 113222289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).