methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate

C16H21N3O5S — CID 177175585

IUPACmethyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(c2cc(NS(=O)(=O)C3CC3)ncn2)CC2CCC(C1)O2
InChIInChI=1S/C16H21N3O5S/c1-23-15(20)16(7-10-2-3-11(8-16)24-10)13-6-14(18-9-17-13)19-25(21,22)12-4-5-12/h6,9-12H,2-5,7-8H2,1H3,(H,17,18,19)
InChIKeyPYOYJINYAVAGEO-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.13
Rot. Bonds5

About methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate

methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 177175585) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID177175585
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Namemethyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(c2cc(NS(=O)(=O)C3CC3)ncn2)CC2CCC(C1)O2
InChIInChI=1S/C16H21N3O5S/c1-23-15(20)16(7-10-2-3-11(8-16)24-10)13-6-14(18-9-17-13)19-25(21,22)12-4-5-12/h6,9-12H,2-5,7-8H2,1H3,(H,17,18,19)
InChIKeyPYOYJINYAVAGEO-UHFFFAOYSA-N
XLogP1.13
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate (CID 177175585) is methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1(c2cc(NS(=O)(=O)C3CC3)ncn2)CC2CCC(C1)O2.
What is the InChIKey of methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PYOYJINYAVAGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-23-15(20)16(7-10-2-3-11(8-16)24-10)13-6-14(18-9-17-13)19-25(21,22)12-4-5-12/h6,9-12H,2-5,7-8H2,1H3,(H,17,18,19).
What are the key properties of methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate?
methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(cyclopropylsulfonylamino)pyrimidin-4-yl]-8-oxabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 177175585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).