ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate

C19H33N3O6S — CID 21401570

IUPACethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(CCCC(O)COc1cncnc1)S(C)(=O)=O
InChIInChI=1S/C19H33N3O6S/c1-3-27-19(24)10-6-4-5-7-11-22(29(2,25)26)12-8-9-17(23)15-28-18-13-20-16-21-14-18/h13-14,16-17,23H,3-12,15H2,1-2H3
InChIKeyMVRXKSQUHFSJAA-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.77
Rot. Bonds16

About ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate

ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate (PubChem CID 21401570) has the molecular formula C19H33N3O6S and a molecular weight of 431.56 g/mol. Its IUPAC name is ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate
PubChem CID21401570
Molecular FormulaC19H33N3O6S
Molecular Weight431.56 g/mol
Exact Mass431.21
IUPAC Nameethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(CCCC(O)COc1cncnc1)S(C)(=O)=O
InChIInChI=1S/C19H33N3O6S/c1-3-27-19(24)10-6-4-5-7-11-22(29(2,25)26)12-8-9-17(23)15-28-18-13-20-16-21-14-18/h13-14,16-17,23H,3-12,15H2,1-2H3
InChIKeyMVRXKSQUHFSJAA-UHFFFAOYSA-N
XLogP1.77
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate?
The IUPAC name of ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate (CID 21401570) is ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate.
What is the SMILES notation for ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate?
The canonical SMILES for ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate is CCOC(=O)CCCCCCN(CCCC(O)COc1cncnc1)S(C)(=O)=O.
What is the InChIKey of ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate?
The InChIKey is MVRXKSQUHFSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O6S/c1-3-27-19(24)10-6-4-5-7-11-22(29(2,25)26)12-8-9-17(23)15-28-18-13-20-16-21-14-18/h13-14,16-17,23H,3-12,15H2,1-2H3.
What are the key properties of ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate?
ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate has a molecular weight of 431.56 g/mol, XLogP of 1.77, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-hydroxy-5-pyrimidin-5-yloxypentyl)-methylsulfonylamino]heptanoate is sourced from PubChem (CID 21401570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).