methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate

C12H17N3O5 — CID 67800644

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)OC(C)(C)C)c1ccnc(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-12(2,3)20-11(18)15(7-9(16)19-4)8-5-6-13-10(17)14-8/h5-6H,7H2,1-4H3,(H,13,14,17)
InChIKeyHDMKTNPYTPAOFB-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.68
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate (PubChem CID 67800644) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate
PubChem CID67800644
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)OC(C)(C)C)c1ccnc(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-12(2,3)20-11(18)15(7-9(16)19-4)8-5-6-13-10(17)14-8/h5-6H,7H2,1-4H3,(H,13,14,17)
InChIKeyHDMKTNPYTPAOFB-UHFFFAOYSA-N
XLogP0.68
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate (CID 67800644) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate is COC(=O)CN(C(=O)OC(C)(C)C)c1ccnc(=O)[nH]1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate?
The InChIKey is HDMKTNPYTPAOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,3)20-11(18)15(7-9(16)19-4)8-5-6-13-10(17)14-8/h5-6H,7H2,1-4H3,(H,13,14,17).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate has a molecular weight of 283.28 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxo-1H-pyrimidin-6-yl)amino]acetate is sourced from PubChem (CID 67800644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).