methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate

C12H17N3O3 — CID 126850165

IUPACmethyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate
SMILESCOC(=O)CNc1cc(C2CCOCC2)ncn1
InChIInChI=1S/C12H17N3O3/c1-17-12(16)7-13-11-6-10(14-8-15-11)9-2-4-18-5-3-9/h6,8-9H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyVVJRNIYJVMPICS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate

methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate (PubChem CID 126850165) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate
PubChem CID126850165
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate
SMILESCOC(=O)CNc1cc(C2CCOCC2)ncn1
InChIInChI=1S/C12H17N3O3/c1-17-12(16)7-13-11-6-10(14-8-15-11)9-2-4-18-5-3-9/h6,8-9H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyVVJRNIYJVMPICS-UHFFFAOYSA-N
XLogP0.96
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate (CID 126850165) is methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate is COC(=O)CNc1cc(C2CCOCC2)ncn1.
What is the InChIKey of methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate?
The InChIKey is VVJRNIYJVMPICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-17-12(16)7-13-11-6-10(14-8-15-11)9-2-4-18-5-3-9/h6,8-9H,2-5,7H2,1H3,(H,13,14,15).
What are the key properties of methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate?
methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate has a molecular weight of 251.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 126850165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).