1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]

C25H24ClN3O — CID 108773061

IUPAC1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]
SMILESCCc1nc(Cl)cc(N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)n1
InChIInChI=1S/C25H24ClN3O/c1-2-23-27-22(26)17-24(28-23)29-14-12-25(13-15-29)11-10-20-16-19(8-9-21(20)30-25)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3
InChIKeyLVVWETGKDOXZQJ-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.80
Rot. Bonds3

About 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]

1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine] (PubChem CID 108773061) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]
PubChem CID108773061
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]
SMILESCCc1nc(Cl)cc(N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)n1
InChIInChI=1S/C25H24ClN3O/c1-2-23-27-22(26)17-24(28-23)29-14-12-25(13-15-29)11-10-20-16-19(8-9-21(20)30-25)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3
InChIKeyLVVWETGKDOXZQJ-UHFFFAOYSA-N
XLogP5.80
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]?
The IUPAC name of 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine] (CID 108773061) is 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine].
What is the SMILES notation for 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]?
The canonical SMILES for 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine] is CCc1nc(Cl)cc(N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)n1.
What is the InChIKey of 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]?
The InChIKey is LVVWETGKDOXZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-2-23-27-22(26)17-24(28-23)29-14-12-25(13-15-29)11-10-20-16-19(8-9-21(20)30-25)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3.
What are the key properties of 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine]?
1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine] has a molecular weight of 417.94 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenylspiro[chromene-2,4'-piperidine] is sourced from PubChem (CID 108773061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).