methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate

C20H31N5O5 — CID 59376208

IUPACmethyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate
SMILESCOC(=O)C(C)NCC1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1
InChIInChI=1S/C20H31N5O5/c1-14(19(27)28-2)21-11-15-6-8-25(9-7-15)20-22-12-16(13-23-20)18(26)24-30-17-5-3-4-10-29-17/h12-15,17,21H,3-11H2,1-2H3,(H,24,26)
InChIKeyXEEBRLCZMPXLJF-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.03
Rot. Bonds8

About methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate

methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate (PubChem CID 59376208) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate
PubChem CID59376208
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Namemethyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate
SMILESCOC(=O)C(C)NCC1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1
InChIInChI=1S/C20H31N5O5/c1-14(19(27)28-2)21-11-15-6-8-25(9-7-15)20-22-12-16(13-23-20)18(26)24-30-17-5-3-4-10-29-17/h12-15,17,21H,3-11H2,1-2H3,(H,24,26)
InChIKeyXEEBRLCZMPXLJF-UHFFFAOYSA-N
XLogP1.03
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate?
The IUPAC name of methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate (CID 59376208) is methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate.
What is the SMILES notation for methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate?
The canonical SMILES for methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate is COC(=O)C(C)NCC1CCN(c2ncc(C(=O)NOC3CCCCO3)cn2)CC1.
What is the InChIKey of methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate?
The InChIKey is XEEBRLCZMPXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-14(19(27)28-2)21-11-15-6-8-25(9-7-15)20-22-12-16(13-23-20)18(26)24-30-17-5-3-4-10-29-17/h12-15,17,21H,3-11H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate?
methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate has a molecular weight of 421.50 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]propanoate is sourced from PubChem (CID 59376208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).