ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate

C13H15N5O4 — CID 135752909

IUPACethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H15N5O4/c1-4-22-12(21)11(20)15-9-5-8(3)17-18(9)13-14-7(2)6-10(19)16-13/h5-6H,4H2,1-3H3,(H,15,20)(H,14,16,19)
InChIKeyKTLOHGOCCIXNQH-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.07
Rot. Bonds3

About ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate

ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate (PubChem CID 135752909) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
PubChem CID135752909
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Nameethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H15N5O4/c1-4-22-12(21)11(20)15-9-5-8(3)17-18(9)13-14-7(2)6-10(19)16-13/h5-6H,4H2,1-3H3,(H,15,20)(H,14,16,19)
InChIKeyKTLOHGOCCIXNQH-UHFFFAOYSA-N
XLogP0.07
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.07
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-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate (CID 135752909) is ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate?
The InChIKey is KTLOHGOCCIXNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-4-22-12(21)11(20)15-9-5-8(3)17-18(9)13-14-7(2)6-10(19)16-13/h5-6H,4H2,1-3H3,(H,15,20)(H,14,16,19).
What are the key properties of ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate?
ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate has a molecular weight of 305.29 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate is sourced from PubChem (CID 135752909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).