[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C16H22N6O3 — CID 46425516

IUPAC[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CN(C)c1ncccn1
InChIInChI=1S/C16H22N6O3/c1-10-14(11(2)22(5)20-10)19-15(24)12(3)25-13(23)9-21(4)16-17-7-6-8-18-16/h6-8,12H,9H2,1-5H3,(H,19,24)
InChIKeyOKZSLKWWLFEMSX-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.83
Rot. Bonds6

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 46425516) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID46425516
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CN(C)c1ncccn1
InChIInChI=1S/C16H22N6O3/c1-10-14(11(2)22(5)20-10)19-15(24)12(3)25-13(23)9-21(4)16-17-7-6-8-18-16/h6-8,12H,9H2,1-5H3,(H,19,24)
InChIKeyOKZSLKWWLFEMSX-UHFFFAOYSA-N
XLogP0.83
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 46425516) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate is Cc1nn(C)c(C)c1NC(=O)C(C)OC(=O)CN(C)c1ncccn1.
What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is OKZSLKWWLFEMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-10-14(11(2)22(5)20-10)19-15(24)12(3)25-13(23)9-21(4)16-17-7-6-8-18-16/h6-8,12H,9H2,1-5H3,(H,19,24).
What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 346.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 46425516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).