8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane

C19H19ClN4O2 — CID 58061893

IUPAC8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane
SMILES[C-]#[N+]c1ccc(Oc2ncnc(OC3CCNCC34CC4)c2C)c(Cl)c1
InChIInChI=1S/C19H19ClN4O2/c1-12-17(25-15-4-3-13(21-2)9-14(15)20)23-11-24-18(12)26-16-5-8-22-10-19(16)6-7-19/h3-4,9,11,16,22H,5-8,10H2,1H3
InChIKeyJVKHKOLHAYOHKC-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.30
Rot. Bonds4

About 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane

8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane (PubChem CID 58061893) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane.

Molecular Properties

Compound Name8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane
PubChem CID58061893
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane
SMILES[C-]#[N+]c1ccc(Oc2ncnc(OC3CCNCC34CC4)c2C)c(Cl)c1
InChIInChI=1S/C19H19ClN4O2/c1-12-17(25-15-4-3-13(21-2)9-14(15)20)23-11-24-18(12)26-16-5-8-22-10-19(16)6-7-19/h3-4,9,11,16,22H,5-8,10H2,1H3
InChIKeyJVKHKOLHAYOHKC-UHFFFAOYSA-N
XLogP4.30
TPSA60.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane?
The IUPAC name of 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane (CID 58061893) is 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane.
What is the SMILES notation for 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane?
The canonical SMILES for 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane is [C-]#[N+]c1ccc(Oc2ncnc(OC3CCNCC34CC4)c2C)c(Cl)c1.
What is the InChIKey of 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane?
The InChIKey is JVKHKOLHAYOHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-12-17(25-15-4-3-13(21-2)9-14(15)20)23-11-24-18(12)26-16-5-8-22-10-19(16)6-7-19/h3-4,9,11,16,22H,5-8,10H2,1H3.
What are the key properties of 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane?
8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane has a molecular weight of 370.84 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane is sourced from PubChem (CID 58061893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).