5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole

C24H22Cl2N4O — CID 175830182

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C24H22Cl2N4O/c25-17-3-1-4-18(26)20(17)21-19(22(31-29-21)15-5-6-15)16-13-24(14-16)7-11-30(12-8-24)23-27-9-2-10-28-23/h1-4,9-10,13,15H,5-8,11-12,14H2
InChIKeyMXRSGNOEVPGGHW-UHFFFAOYSA-N
MW453.37 g/mol
LogP6.39
Rot. Bonds4

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole (PubChem CID 175830182) has the molecular formula C24H22Cl2N4O and a molecular weight of 453.37 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole
PubChem CID175830182
Molecular FormulaC24H22Cl2N4O
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C24H22Cl2N4O/c25-17-3-1-4-18(26)20(17)21-19(22(31-29-21)15-5-6-15)16-13-24(14-16)7-11-30(12-8-24)23-27-9-2-10-28-23/h1-4,9-10,13,15H,5-8,11-12,14H2
InChIKeyMXRSGNOEVPGGHW-UHFFFAOYSA-N
XLogP6.39
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole (CID 175830182) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole?
The InChIKey is MXRSGNOEVPGGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O/c25-17-3-1-4-18(26)20(17)21-19(22(31-29-21)15-5-6-15)16-13-24(14-16)7-11-30(12-8-24)23-27-9-2-10-28-23/h1-4,9-10,13,15H,5-8,11-12,14H2.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole has a molecular weight of 453.37 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-(7-pyrimidin-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-1,2-oxazole is sourced from PubChem (CID 175830182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).