ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate

C14H17N5O4 — CID 135551487

IUPACethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C14H17N5O4/c1-5-23-13(22)12(21)16-10-6-7(2)18-19(10)14-15-9(4)8(3)11(20)17-14/h6H,5H2,1-4H3,(H,16,21)(H,15,17,20)
InChIKeyKIHQYMFINAHCJC-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.38
Rot. Bonds3

About ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate

ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate (PubChem CID 135551487) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate
PubChem CID135551487
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Nameethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C14H17N5O4/c1-5-23-13(22)12(21)16-10-6-7(2)18-19(10)14-15-9(4)8(3)11(20)17-14/h6H,5H2,1-4H3,(H,16,21)(H,15,17,20)
InChIKeyKIHQYMFINAHCJC-UHFFFAOYSA-N
XLogP0.38
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate (CID 135551487) is ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate?
The InChIKey is KIHQYMFINAHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-5-23-13(22)12(21)16-10-6-7(2)18-19(10)14-15-9(4)8(3)11(20)17-14/h6H,5H2,1-4H3,(H,16,21)(H,15,17,20).
What are the key properties of ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate?
ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate has a molecular weight of 319.32 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoacetate is sourced from PubChem (CID 135551487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).