4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

C15H21N5O — CID 72875317

IUPAC4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESCCc1cnc(N2CCCOC(Cn3cccn3)C2)nc1
InChIInChI=1S/C15H21N5O/c1-2-13-9-16-15(17-10-13)19-6-4-8-21-14(11-19)12-20-7-3-5-18-20/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3
InChIKeyDIVNGUWHOVUTQT-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.53
Rot. Bonds4

About 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (PubChem CID 72875317) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
PubChem CID72875317
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESCCc1cnc(N2CCCOC(Cn3cccn3)C2)nc1
InChIInChI=1S/C15H21N5O/c1-2-13-9-16-15(17-10-13)19-6-4-8-21-14(11-19)12-20-7-3-5-18-20/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3
InChIKeyDIVNGUWHOVUTQT-UHFFFAOYSA-N
XLogP1.53
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (CID 72875317) is 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is CCc1cnc(N2CCCOC(Cn3cccn3)C2)nc1.
What is the InChIKey of 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The InChIKey is DIVNGUWHOVUTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-2-13-9-16-15(17-10-13)19-6-4-8-21-14(11-19)12-20-7-3-5-18-20/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3.
What are the key properties of 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane has a molecular weight of 287.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 72875317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).