2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate

C14H16N4O4 — CID 17122173

IUPAC2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)Oc1cc(C)nn1-c1nc(C)cc(C)n1
InChIInChI=1S/C14H16N4O4/c1-5-21-12(19)13(20)22-11-7-10(4)17-18(11)14-15-8(2)6-9(3)16-14/h6-7H,5H2,1-4H3
InChIKeyDUCJFJWHVWUSDL-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.06
Rot. Bonds3

About 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate

2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate (PubChem CID 17122173) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate
PubChem CID17122173
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)Oc1cc(C)nn1-c1nc(C)cc(C)n1
InChIInChI=1S/C14H16N4O4/c1-5-21-12(19)13(20)22-11-7-10(4)17-18(11)14-15-8(2)6-9(3)16-14/h6-7H,5H2,1-4H3
InChIKeyDUCJFJWHVWUSDL-UHFFFAOYSA-N
XLogP1.06
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] acetate
CID 17122164
[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] cyclopropanecarboxylate
CID 17122171
[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] N-(3,4-dichlorophenyl)carbamate
CID 17122176
4-methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine
CID 3242
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carboxylate
CID 692270
ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55637831
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 86911462
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-methylpropanamide
CID 2332242
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] acetate
CID 7465311
methyl (2R)-2-[[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]amino]-3,3-dimethylbutanoate
CID 96536664

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate (CID 17122173) is 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate is CCOC(=O)C(=O)Oc1cc(C)nn1-c1nc(C)cc(C)n1.
What is the InChIKey of 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate?
The InChIKey is DUCJFJWHVWUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-5-21-12(19)13(20)22-11-7-10(4)17-18(11)14-15-8(2)6-9(3)16-14/h6-7H,5H2,1-4H3.
What are the key properties of 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate?
2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate has a molecular weight of 304.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl] 1-O-ethyl oxalate is sourced from PubChem (CID 17122173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).