ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate

C13H14N6O3 — CID 67812032

IUPACethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate
SMILESCCOC(=O)N1C(c2cnc3ccccn3c2=O)=NNN1C
InChIInChI=1S/C13H14N6O3/c1-3-22-13(21)19-11(15-16-17(19)2)9-8-14-10-6-4-5-7-18(10)12(9)20/h4-8,16H,3H2,1-2H3
InChIKeyJYHDGWFIVNRPCI-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.18
Rot. Bonds2

About ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate

ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate (PubChem CID 67812032) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate
PubChem CID67812032
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate
SMILESCCOC(=O)N1C(c2cnc3ccccn3c2=O)=NNN1C
InChIInChI=1S/C13H14N6O3/c1-3-22-13(21)19-11(15-16-17(19)2)9-8-14-10-6-4-5-7-18(10)12(9)20/h4-8,16H,3H2,1-2H3
InChIKeyJYHDGWFIVNRPCI-UHFFFAOYSA-N
XLogP0.18
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate
CID 16614782
butyl 4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 113222289
3-(4-aminophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 71741640
3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 11499481
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
N-(3-aminobutyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 119499484
N-(2-methylpropoxy)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 115410125
ethyl 3-(2-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-4-yl)propanoate
CID 122145273
ethyl (Z)-3-(2-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
CID 54600285
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 120890519
4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid
CID 44782792
3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 175899579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate (CID 67812032) is ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate is CCOC(=O)N1C(c2cnc3ccccn3c2=O)=NNN1C.
What is the InChIKey of ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate?
The InChIKey is JYHDGWFIVNRPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-3-22-13(21)19-11(15-16-17(19)2)9-8-14-10-6-4-5-7-18(10)12(9)20/h4-8,16H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate?
ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-2H-tetrazole-4-carboxylate is sourced from PubChem (CID 67812032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).