5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine

C14H19ClN2O3 — CID 21471266

IUPAC5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine
SMILESCCc1ncnc(OC2CCC3(CC2)OCCO3)c1Cl
InChIInChI=1S/C14H19ClN2O3/c1-2-11-12(15)13(17-9-16-11)20-10-3-5-14(6-4-10)18-7-8-19-14/h9-10H,2-8H2,1H3
InChIKeyDAFHIMLOJUBSLS-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.76
Rot. Bonds3

About 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine

5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine (PubChem CID 21471266) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine
PubChem CID21471266
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine
SMILESCCc1ncnc(OC2CCC3(CC2)OCCO3)c1Cl
InChIInChI=1S/C14H19ClN2O3/c1-2-11-12(15)13(17-9-16-11)20-10-3-5-14(6-4-10)18-7-8-19-14/h9-10H,2-8H2,1H3
InChIKeyDAFHIMLOJUBSLS-UHFFFAOYSA-N
XLogP2.76
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine?
The IUPAC name of 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine (CID 21471266) is 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine.
What is the SMILES notation for 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine?
The canonical SMILES for 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine is CCc1ncnc(OC2CCC3(CC2)OCCO3)c1Cl.
What is the InChIKey of 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine?
The InChIKey is DAFHIMLOJUBSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-11-12(15)13(17-9-16-11)20-10-3-5-14(6-4-10)18-7-8-19-14/h9-10H,2-8H2,1H3.
What are the key properties of 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine?
5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine has a molecular weight of 298.77 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-ethylpyrimidine is sourced from PubChem (CID 21471266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).